Mrv0541 02241207422D          

 13 14  0  0  0  0            999 V2000
   -0.0004    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027286

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CC(O)C1CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-9(2)6-4-8(12)10(3,13-9)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3

> <INCHI_KEY>
RLNNVCTYJJOQLN-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.11123843775796

> <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-5,7-diol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.14443980666666645

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.837716512051944

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.912001418470762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9044366906616217

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
48.749500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol

> <CAS>
219546-83-5

> <SYNONYMS>
(1S,2R,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol

$$$$