Mrv0541 05061310492D          

 14 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032390

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(O)CC(CC1O)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-6-8(12)3-7(4-9(6)13)10(2,14)5-11/h6-9,11-14H,3-5H2,1-2H3

> <INCHI_KEY>
NKYSPMJOKCOMFJ-UHFFFAOYSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.2634

> <EXACT_MASS>
204.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14795382404821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.1209595746666665

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.5696743434174

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.787102168500073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858171482946843

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
52.31879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol

> <CAS>
402593-44-6

$$$$