Mrv1652310031711082D          

 11 12  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014936

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C12CCC(C)(CC1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

> <INCHI_KEY>
RFFOTVCVTJUTAD-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89114577953177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.5043270663333335

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20967657347654

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.7069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-cineol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014936

> <GENERIC_NAME>
1,4-Cineole

$$$$