12118084
  -OEChem-04282423272D

 54 56  0     1  0  0  0  0  0999 V2000
    9.0744    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172   -0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580    1.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.2158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1282    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9419   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2526   -3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2311   -3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482    3.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    3.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604   -1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6537   -1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841    0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2666   -1.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733   -0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   -2.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -2.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5557   -2.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9625   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    3.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6388   -3.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320   -4.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1032   -4.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8378   -3.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3589   -3.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12118084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAgQAAAAAAAAECAAAAAGgAAAAAADESggAICCAAABACIAqDSCAIACAAgIAAICAFAAEgIBBYIIQQCEAAE4AAIoYOIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(9aR)-9a-methyl-3-(1-oxooctyl)-6-[(E)-prop-1-enyl]furo[3,2-g][2]benzopyran-2,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>a</I><I>R</I>)-9<I>a</I>-methyl-3-octanoyl-6-[(<I>E</I>)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_NAME>
(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9aR)-3-caprylyl-9a-methyl-6-[(E)-prop-1-enyl]fur[3,2-g]isochromene-2,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIPVSGPTPPURBD-HAOIVFDCSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
382.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)C2(OC1=O)C)C=CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  10  5

$$$$
