Mrv0541 02241207492D          

 14 14  0  0  0  0            999 V2000
   -1.0710    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.1083    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033272

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CO)C1CCC(C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3

> <INCHI_KEY>
QEFNQQRVZDFDIJ-UHFFFAOYSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.2634

> <EXACT_MASS>
204.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.138140333828293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9350975396666668

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.076828736135628

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49315569244352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715866598061323

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
52.276199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
402593-46-8

> <SYNONYMS>
(1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol; (1S*,2R*,4R*,8R*)-p-Menthane-1,2,8,9-tetrol; (1S*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol; (1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol

$$$$