Mrv1652306031606372D          

 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  1  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>
CHEM043136

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2C1C(=O)OC2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3

> <INCHI_KEY>
QHAPONCMFJQXEN-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.98942462250598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.2577073843333337

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.993179117541322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.113983453987424

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.059799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R, 4R, 5S) 4-hydroxy-6,6-dimethyl-3-Oxabicyclo[3.1.0]hexan-2-one

> <CAS>
73611-02-6

$$$$