76046873
  -OEChem-04292400302D

 36 38  0     1  0  0  0  0  0999 V2000
    6.4783    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.3877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    1.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996   -1.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -2.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783   -1.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76046873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAECAAAAAGgAACAAADwSAgAACCAAABgCIAiDSCAAAAAAgAAAICAEAAEgQBAIAIQACUAAEgAAMMQOAwPAPgAAAAAAAAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9a-hydroxy-3,8a-dimethyl-5-methylene-4,4a,6,9-tetrahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
9a-hydroxy-3,8a-dimethyl-5-methylene-4,4a,6,9-tetrahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9<I>a</I>-hydroxy-3,8<I>a</I>-dimethyl-5-methylidene-4,4<I>a</I>,6,9-tetrahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,8a-dimethyl-5-methylidene-9a-oxidanyl-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9a-hydroxy-3,8a-dimethyl-5-methylene-4,4a,6,9-tetrahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6,11,17H,1,5,7-8H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VMGUBSLDEXOUMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
246.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC3C(=C)CC=CC3(CC2(OC1=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2CC3C(=C)CC=CC3(CC2(OC1=O)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7  2  3
4  12  3
5  8  3

$$$$
