134688657
  -OEChem-09292123562D

 53 55  0     1  0  0  0  0  0999 V2000
    7.8760    3.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4921    1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3861    2.3248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6261    0.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3861    0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797   -0.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    2.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    2.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    2.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    2.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -1.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    3.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    3.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    3.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  6  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134688657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAADAAAAAGgAACAAADwCggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgAFBIAIQACUAAEgAAIIYOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(1<I>R</I>,4<I>a</I><I>S</I>,5<I>S</I>,8<I>a</I><I>S</I>)-5-(hydroxymethyl)-5,8<I>a</I>-dimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]ethyl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
4-[2-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(1R,4aS,5S,8aS)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKKBRRFSRMDTJB-LFGUQSLTSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  12  6
5  24  5
6  17  6
7  16  6

$$$$
