Mrv0541 02241211152D          

 11 12  0  0  0  0            999 V2000
    1.8562   -3.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1418   -4.3902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1418   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -5.6277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5707   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -4.3902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8562   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -5.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  6  9  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029957

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1[C@@H]2C[C@H](C[C@H]1O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1

> <INCHI_KEY>
REPVLJRCJUVQFA-LURQLKTLSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.56718197270236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8984761306666673

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.727119154477872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.168558081831378

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Pinocampheol

> <CAS>
35997-96-7

$$$$