Mrv0541 05061308522D          

 12 13  0  0  0  0            999 V2000
    2.0560    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    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    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029919

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12OC1CC(CC=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3

> <INCHI_KEY>
OSNRGQATWCHICL-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.734282017792864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.199204852

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838658233937544

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227628027132521

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
45.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epoxycampholenic aldehyde

> <CAS>
36789-60-3

$$$$