Mrv0541 02241212472D          

 12 12  0  0  0  0            999 V2000
    0.5303    2.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2448    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.7955    0.0000 O   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
  1  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026043

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@H]1CC(O)[C@H](C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9?,10?/m1/s1

> <INCHI_KEY>
TXISQGBRDPUIBI-LGUIWLBCSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.52520516422822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-1,4-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.35550835

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.246773013989163

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632388102382247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.824490063234639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.0378

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R)-2-isopropyl-5-methylcyclohexane-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
p-Menthan-trans-2,5-diol

$$$$