10317265
  -OEChem-05092402372D

 49 51  0     1  0  0  0  0  0999 V2000
    5.5022   -2.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    2.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.8120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5022   -0.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    2.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -2.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -3.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -3.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    2.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    1.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    3.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    3.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    2.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    3.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    3.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  6  0  0  0
  2 21  1  0  0  0  0
 10  3  1  6  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10317265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAAAAAADVSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgNJyKEMRqCOiClwBUKqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyran-10-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(9<I>R</I>,10<I>R</I>)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-10-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUTUNJHEBGRWGK-QZTJIDSGSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
374.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
17  22  8
9  2  6
22  24  8
23  24  8
10  3  6
4  15  8
4  23  8

$$$$