Mrv0541 05061312372D          

 13 14  0  0  0  0            999 V2000
    1.9302   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034489

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)C(O)CC1CC2O

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

> <INCHI_KEY>
JSNQSLSBBZFGBM-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.097629628089464

> <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-6,7-diol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.19861239233333336

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.304546290772333

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606570692183787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2766154591353853

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
48.58389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epomediol

> <JCHEM_VEBER_RULE>
0

> <NAME>
exo,exo-1,8-Epoxy-p-menthane-2,6-diol

> <CAS>
38223-98-2

$$$$