Mrv1572004221604332D          

 14 16  0  0  0  0            999 V2000
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011422

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1CCC2C3CC(CC3CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2

> <INCHI_KEY>
OTLDLKLSNZMTTA-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.897167877618575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[8-(hydroxymethyl)tricyclo[5.2.1.0²,⁶]decan-3-yl]methanol

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
0.7446249893333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.90567851507443

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83107192273328

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2428362505929358

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
54.996599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricyclodecanedimethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricyclodecanedimethanol

> <CAS>
26896-48-0

> <SYNONYMS>
[8-(hydroxymethyl)tricyclo[5.2.1.0²,⁶]decan-3-yl]methanol

$$$$