12118082
  -OEChem-04282423262D

 52 54  0     1  0  0  0  0  0999 V2000
    9.0744    1.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1282    1.6375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0744    0.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9419   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181   -0.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482    2.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    2.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    2.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    2.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841   -0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604   -1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6537   -2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2666   -1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733   -1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -3.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -3.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5486   -3.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698   -2.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  1  0  0  0  0
  8 15  1  6  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12118082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAgQAAAAAAAAECAAAAAGgAAAAAADUSggAICCAAABACIAqDSCAIACAAgIAAICAFAAEgIBBYIIQQCEAAE4AAIoQPKzvCugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aR,9aR)-9a-methyl-3-(1-oxohexyl)-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g][2]benzopyran-2,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3<I>a</I><I>R</I>,9<I>a</I><I>R</I>)-3-hexanoyl-9<I>a</I>-methyl-6-[(<I>E</I>)-prop-1-enyl]-3,3<I>a</I>,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_NAME>
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aR,9aR)-3-caproyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofur[3,2-g]isochromene-2,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XXKNHBAFFJINCK-RVEJDSBJSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
358.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  27  6
7  13  5
8  15  6

$$$$
