46938445
  -OEChem-04292400162D

 44 45  0     1  0  0  0  0  0999 V2000
    2.8660    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46938445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAACAAAAAGgAAAAAADwCggAICCAAABACIAijSiAAAAAAgAAAACAEAAEgABBIAIQACEAAEgAAIIYOIwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,4<I>Z</I>,8<I>E</I>,10<I>R</I>)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,4Z,8E,10R)-8-methanoyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O3/c1-12(19)20-11-13-5-4-6-14(10-18)9-16-15(8-7-13)17(16,2)3/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b13-5-,14-9+/t15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGOHBZXHAWVRBT-SULDDGIRSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
276.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=CCCC(=CC2C(C2(C)C)CC1)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC/C/1=C\CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5  21  6
6  22  5

$$$$
