Mrv0541 02241212132D          

 12 12  0  0  0  0            999 V2000
   -3.1527    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8671   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1527   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382   -0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5816    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.1473    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023909

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1

> <INCHI_KEY>
OBMLZGDTTDRNLZ-BZNPZCIMSA-N

> <FORMULA>
C9H18O3

> <MOLECULAR_WEIGHT>
174.2374

> <EXACT_MASS>
174.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44496266767952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5R)-5-(propan-2-yl)cyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.15716208933333364

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.801274363524254

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.814509225310776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8644197688073003

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
45.88409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R)-5-isopropylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol

> <CAS>
27525-58-2

$$$$