38347030
  -OEChem-04282423432D

 48 50  0     1  0  0  0  0  0999 V2000
    6.2614    1.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    1.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4523    0.9201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7298    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -2.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9523    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    1.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -1.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -2.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -3.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -3.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -2.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    3.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    3.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -1.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  2  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  6  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  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
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  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
M  END
> <PUBCHEM_COMPOUND_CID>
38347030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACEAAEwAAIIYOKyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3E,5R,9S,12E)-3,12-dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3E,5R,9S,12E)-3,12-dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>E</I>,5<I>R</I>,9<I>S</I>,12<I>E</I>)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0<SUP>5,9</SUP>]nonadeca-3,12,16(19)-triene-7,17-dione

> <PUBCHEM_IUPAC_NAME>
(1S,3E,5R,9S,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3E,5R,9S,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3E,5R,9S,12E)-3,12-dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTYZKXFERQUCPX-SIKGVNBJSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
328.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 38347030

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2=CC(CC(=CC3C(CC1)C(=C)C(=O)O3)C)OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CCC2=C[C@H](C/C(=C/[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)/C)OC2=O

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
13  34  6
5  25  6
6  26  5

$$$$
