Mrv2104 06072104322D          

 12 13  0  0  0  0            999 V2000
   -0.1476   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -0.1825    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001842

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(C(O)C1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
WHIKIYRWRMRQNK-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.693362823377031e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.411655645242806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9304638003333332

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.767930114070873

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9003073681053992

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.388

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$