Mrv2104 09282319342D          

 12 13  0  0  1  0            999 V2000
   10.0328   -9.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447   -9.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289  -10.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447   -8.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7845   -8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919   -9.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -9.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -9.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9590   -9.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -8.3748    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
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003051

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC([C@H](O)C1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1

> <INCHI_KEY>
WHIKIYRWRMRQNK-CCNFQMFXSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012978274729973855

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40628108119943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.9304638003333332

> <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

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

> <JCHEM_VEBER_RULE>
1

$$$$