15625237
  -OEChem-04292400112D

 38 41  0     1  0  0  0  0  0999 V2000
    5.5468   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -0.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7702   -0.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7699    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6362   -0.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6523   -1.9401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8602   -0.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5022    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    0.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -2.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -2.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    3.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  6  0  0  0
 10 15  1  0  0  0  0
 10 18  1  1  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15625237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGiAAAAAAAAAwYAAABogAAADAAAAAGgAAAAAAD1SggAICAAAABAAIAIAQAAIAAAAAAAAAAAFAAAAAABYAAAQCAAAEIAAAAAGKzPDPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,6R,7R,8S,10R)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,6R,7R,8S,10R)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>,10<I>R</I>)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.0<SUP>1,3</SUP>.0<SUP>8,10</SUP>]dodecane-11,12-dione

> <PUBCHEM_IUPAC_NAME>
(1R,3S,6R,7R,8S,10R)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,6R,7R,8S,10R)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,6R,7R,8S,10R)-6,7,9,9-tetramethyl-2-oxatetracyclo[5.5.0.01,3.08,10]dodecane-11,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-7-5-6-8-15(18-8)12(17)10(16)9-11(13(9,2)3)14(7,15)4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9-,11+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGUGLLPTHUYIGI-CKRUZVNXSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
248.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C3(C1(C4C(C4(C)C)C(=O)C3=O)C)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2[C@@]3([C@]1([C@H]4[C@H](C4(C)C)C(=O)C3=O)C)O2

> <PUBCHEM_CACTVS_TPSA>
46.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
8  1  5
10  18  5
4  19  5
5  14  5
7  20  5
9  21  6

$$$$
