Mrv0541 02241210242D          

 15 16  0  0  0  0            999 V2000
   -1.4210    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013823

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3

> <INCHI_KEY>
PYBOFDINXIGETR-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14571070563406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.2985527409999995

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.58436767872221

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7646039148818335

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.10190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013823

> <GENERIC_NAME>
xi-8,9-Dehydrotheaspirone

$$$$