3080597
  -OEChem-04282423122D

 42 44  0     1  0  0  0  0  0999 V2000
    5.1482    2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1974   -0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9994   -0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2219    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5984    1.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5984    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152    0.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -2.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -2.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -2.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  8  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  6  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  6  0  0  0
 10 12  1  0  0  0  0
 10 17  1  6  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgABBYAIQACAAAF4AAIIYPKzPDPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>S</I>,5<I>R</I>,5<I>a</I><I>R</I>,8<I>a</I><I>R</I>,9<I>S</I>,9<I>a</I><I>R</I>)-5,8<I>a</I>-dimethyl-1-methylidene-2,8-dioxo-3<I>a</I>,4,5,5<I>a</I>,9,9<I>a</I>-hexahydroazuleno[6,5-b]furan-9-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-bis(oxidanylidene)-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3aS,5R,5aR,8aR,9S,9aR)-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCNRYQODUSSOKC-MMLVVLEOSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
304.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
304.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  17  6
11  27  5
8  2  6
6  14  5
7  23  6
9  25  6

$$$$
