155173
  -OEChem-04282423302D

 38 39  0     1  0  0  0  0  0999 V2000
    8.1494   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -0.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -0.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1967    0.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4230   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4118    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    1.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -1.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -1.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -0.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -1.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -2.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -2.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534    1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    2.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  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 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAABAAAAACAAAAAGgAAAAAADRSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgABBIAIQACAAAEwAAIIIOKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,7S,8aR)-7-methyl-3-methylene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,7S,8aR)-7-methyl-3-methylene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,7<I>S</I>,8<I>a</I><I>R</I>)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxidanylidenebutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,7S,8aR)-6-(3-ketobutyl)-7-methyl-3-methylene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVFIYMSJDDGDBQ-CUOATXAZSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  19  5
5  20  5
7  13  6

$$$$
