Mrv0541 02241208342D          

 17 19  0  0  0  0            999 V2000
    1.6619    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    0.2616    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
  2  6  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012185

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2C(C)=CC3(O)OC12CC3=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3

> <INCHI_KEY>
ISFMXVMWEWLJGJ-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.219032823604312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0¹,⁵]undec-6-en-8-ol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.1425060316666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085590991152896

> <JCHEM_PKA_STRONGEST_BASIC>
-4.435632702004688

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.17859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0¹,⁵]undec-6-en-8-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012185

> <GENERIC_NAME>
Curcumenol

$$$$