86472
  -OEChem-05082416042D

 86 87  0     1  0  0  0  0  0999 V2000
    7.2241   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1301   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1368   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6335   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1368   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6401    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1434    1.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6401    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1434    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6468    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6468    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6468    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1501    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501    2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6534    3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0201   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -2.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435   -0.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -0.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5234   -2.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   -1.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268   -1.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186   -0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347   -3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -2.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    0.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    0.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219    0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4555    1.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783    0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0334    0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7568    2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0650    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1849    2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389    2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1087    1.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5367    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2285    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5301    2.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1477    2.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701    2.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1525    3.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1916    4.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3455    4.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153    3.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  6  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  6  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 22  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 29  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAADUSAmAACDoAABACIAgDQCAACCAAgIAAAiAAECIgMJiKEMBqCOiCkwBEIqAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(4<I>R</I>,8<I>R</I>)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZAKOWWREFLAJOT-CEFNRUSXSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
472.39164552

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.39164552

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  20  8
14  21  8
17  25  6
20  24  8
21  23  8
23  24  8
4  12  6
8  18  6

$$$$