69625719
  -OEChem-04262420132D

 63 63  0     0  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69625719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2,4,6-triacetyloxyphenyl)-2-propenoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl] (<I>E</I>)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2,4,6-triacetoxyphenyl)acrylic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O8/c1-16(2)8-7-9-17(3)12-13-30-25(29)11-10-22-23(32-19(5)27)14-21(31-18(4)26)15-24(22)33-20(6)28/h8,10-12,14-15H,7,9,13H2,1-6H3/b11-10+,17-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZAWQMIPTJUKMBR-SXSSDGSKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
458.19406791

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O8

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(=O)C=CC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(=O)/C=C/C1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C)/C)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.19406791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
17  20  8
17  21  8
20  23  8
21  24  8
22  23  8
22  24  8

$$$$