Mrv0541 02241221002D          

 16 17  0  0  1  0            999 V2000
    1.6073    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.5374    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  6  0  0  0
 12 15  1  6  0  0  0
 12 16  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB007794

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCC=C(C)C)[C@]12CC1[C@](C)(O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15+/m1/s1

> <INCHI_KEY>
IRDFGGRWKUKANK-CVSAEHQPSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.94821296629309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.5517479776666674

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.131148001331002

> <JCHEM_PKA_STRONGEST_BASIC>
-0.991835864217819

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.35699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007794

> <GENERIC_NAME>
cis-Sesquisabinene hydrate

$$$$