Mrv0541 02241212562D          

 15 16  0  0  0  0            999 V2000
   -1.3554    2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0698    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0265    1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  1  0  0  0
  1 12  1  6  0  0  0
 10 13  1  0  0  0  0
  5 14  1  1  0  0  0
  3 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025946

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1CC(=O)CC(C)(C)C11CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1

> <INCHI_KEY>
VPOZXWNCEHPJQK-LLTODGECSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.672694459945234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.2664333459999995

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10641208471213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787827173077305

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.352199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,5-Dihydro-8,9-dehydrotheaspirone

$$$$