Mrv2104 09282317422D          

 12 14  0  0  0  0            999 V2000
   10.9454  -11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7652  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3531  -11.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623  -11.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7700   -9.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8843   -8.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703   -8.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7855   -8.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6101   -8.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980   -8.9705    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  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003046

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(C)CCC1C1OC21

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-9(2)6-4-5-10(3,12-9)8-7(6)11-8/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
DNUYTADVIHKXTF-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4556540326878073e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
18.533539099980782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,7-trimethyl-3,6-dioxatricyclo[3.2.2.0^{2,4}]nonane

> <JCHEM_LOGP>
1.401872691666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9249393743701546

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
44.975

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,7,7-trimethyl-3,6-dioxatricyclo[3.2.2.0^{2,4}]nonane

> <JCHEM_VEBER_RULE>
1

$$$$