14038403
  -OEChem-04282423242D

 37 38  0     1  0  0  0  0  0999 V2000
    6.4103   -1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -1.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14038403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEAAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAEgABAIAIQACEAAEgAAIIQOAwNAPgAAAAAAAAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isopropenyl-3,6-dimethyl-6-vinyl-4,5,7,7a-tetrahydrobenzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethenyl-3,6-dimethyl-5-(1-methylethenyl)-4,5,7,7a-tetrahydrobenzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7<I>a</I>-tetrahydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropenyl-3,6-dimethyl-6-vinyl-4,5,7,7a-tetrahydrobenzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IEOHWPUTLCTSCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
232.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3  9  3
4  10  3
6  5  3

$$$$
