Mrv1652306031606362D          

 10 11  0  0  0  0            999 V2000
   -0.6879    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043099

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2C1C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3

> <INCHI_KEY>
QKAHKEDLPBJLFD-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.138

> <EXACT_MASS>
140.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.224535677551774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.5004332483333334

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039447549521648

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
32.1011

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl-

> <CAS>
67911-21-1

$$$$