Mrv0541 02241211182D          

 13 14  0  0  0  0            999 V2000
   -1.0705    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.5163    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034642

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1(O)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-8(2)10(12)5-4-9(3,13-8)7(11)6-10/h7,11-12H,4-6H2,1-3H3

> <INCHI_KEY>
PEWQMISWINPIPZ-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.153235262380935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.11937595833333314

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.17838633635186

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.42079273233707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2785531950951246

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
48.6299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2R,4R)-1,8-Epoxy-p-menthane-2,4-diol

> <CAS>
176896-61-0

> <SYNONYMS>
(1S,2R,4S)-1,8-Epoxy-p-menthane-2,4-diol

$$$$