5317062
  -OEChem-10131501232D

 35 36  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
    4.5981    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  2  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  0  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
    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
    6.7210    1.4383    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
    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
    7.6139   -0.3170    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
    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
    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBgAAAGgAAAAAADwSgmAIiBIAABECIAqhSgAACCAAkIAAIiAEECMgMJjaMNRqCGWCk4BEIqQeLzvDvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-(1-methylethenyl)-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVMJXSJCBLRAPD-DZGCQCFKSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
230.13068

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.30222

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.13068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
12  13  8
3  9  6
4  10  5
6  8  8
8  12  8

$$$$
