51693671
  -OEChem-04202404262D

 48 50  0     1  0  0  0  0  0999 V2000
    5.0517   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -1.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5388   -0.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7368   -0.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7613    0.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5143    0.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1378    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234   -2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   -1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    1.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977   -1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1859   -0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446   -0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -3.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    3.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    3.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  8  2  1  1  0  0  0
  2 36  1  0  0  0  0
 11  3  1  1  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  1  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51693671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAAKIYPK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-butenoic acid [(3aR,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>S</I>,8<I>a</I><I>S</I>,9<I>R</I>,9<I>a</I><I>R</I>)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8<I>a</I>,9,9<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(3aR,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4S,8aS,9R,9aR)-5,8-dimethyl-1-methylidene-9-oxidanyl-2,6-bis(oxidanylidene)-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbut-2-enoic acid [(3aR,4S,8aS,9R,9aR)-9-hydroxy-2,6-diketo-5,8-dimethyl-1-methylene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O6/c1-8(2)6-13(22)25-18-10(4)15-12(21)7-9(3)14(15)17(23)16-11(5)20(24)26-19(16)18/h6-7,14,16-19,23H,5H2,1-4H3/t14-,16+,17+,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNZHVLUQMJWWPN-SXXASDTRSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
358.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(C(C3C(C(C12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C([C@@H]([C@H]3[C@@H]([C@@H]([C@@H]12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  5
8  2  5
11  3  5
7  27  6
9  29  6

$$$$