Mrv0541 05061310462D          

 13 13  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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
    1.4289    0.8250    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
    0.7145   -0.4125    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    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032316

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC(O)C(C)(O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,8-9,11-13H,5H2,1-3H3

> <INCHI_KEY>
SYRVWXFZYGDVTF-UHFFFAOYSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.2481

> <EXACT_MASS>
186.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.221967983113764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)cyclohex-5-ene-1,2,4-triol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.04830371233333297

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.421340320462381

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.395736413250017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017207965074686

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
51.141299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylcyclohex-5-ene-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1beta,2beta,5beta)-p-Menth-3-ene-1,2,5-triol

> <CAS>
359875-80-2

$$$$