Mrv0541 05061309182D          

 17 19  0  0  0  0            999 V2000
    3.5273    2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    0.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030393

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC1C1C(CC1(C)C)C(C)(O)CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-13(2)7-10-12(13)9-8-14(9,3)11(16)5-6-15(10,4)17/h9-12,16-17H,5-8H2,1-4H3

> <INCHI_KEY>
USFOCJBPTUMHRF-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.109040378993335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,11,11-tetramethyltricyclo[7.2.0.0²,⁴]undecane-5,8-diol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.9607193756666659

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04514562177286

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.433486168951347

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972122594836858

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.042

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,11,11-tetramethyltricyclo[7.2.0.0²,⁴]undecane-5,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricyclohumuladiol

> <CAS>
21446-02-6

$$$$