Mrv0541 02241211572D          

 11 12  0  0  0  0            999 V2000
   -0.3554    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.8010    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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031621

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CCC2CC1OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3

> <INCHI_KEY>
SKBXVAOMEVOTGJ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.950018992051724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.1051900130000005

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.215516341723459

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.467299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinol

> <JCHEM_VEBER_RULE>
1

> <NAME>
xi-Pinol

$$$$