164879
  -OEChem-09272320492D

 38 40  0     1  0  0  0  0  0999 V2000
    7.4693    1.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642    3.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -0.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0003    0.0788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000   -0.9216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7323    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.5788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7323    1.0788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -0.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    1.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093    0.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423   -0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    3.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    3.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  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  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  1  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  1  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 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>
164879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAASAAAAAwAAAABgAAAEgAAAAAGgAAAAAADxSggAICCAAABACIAoDSCAAAAAAgAAAAAAEAAEgABBIAIQACAAAEwAAAIIGKyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f]benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>a</I><I>S</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>a</I><I>R</I>)-5<I>a</I>-methyl-3-methylidene-5-(3-oxobutyl)-3<I>a</I>,4,4<I>a</I>,5,6,6<I>a</I>-hexahydrocyclopropa[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxidanylidenebutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4aS,5S,5aR,6aR)-5-(3-ketobutyl)-5a-methyl-3-methylene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f]benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGIQIKMGJVLKMA-NLRWUALESA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  26  5
4  12  5
5  19  5
6  11  5
9  25  5

$$$$