Mrv0541 02241210102D          

 12 13  0  0  0  0            999 V2000
   -0.1983    1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034142

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CCC(=C)C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6-4-5-7-10(2,3)8(6)9(11)12-7/h7-8H,1,4-5H2,2-3H3

> <INCHI_KEY>
LASOZNWHPDFLML-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.85763502579586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.8502560626666664

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.138572396204667

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Karahana lactone

> <CAS>
28449-87-8

$$$$