Mrv0541 02241219172D          

 17 19  0  0  0  0            999 V2000
   -1.1213   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1798    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3087    0.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223    0.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.8133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4064   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB017398

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12[C@H]3[C@@H](CC[C@]1(C)CCC[C@]2(C)O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1

> <INCHI_KEY>
CJRKEDMYNFITCQ-MUGBGTHKSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.226496120392312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,1bS,2S,5aS,7aR)-1,1,2,5a-tetramethyl-decahydro-1H-cyclopropa[a]naphthalen-2-ol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.191530442666666

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39423365701766866

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,1bS,2S,5aS,7aR)-1,1,2,5a-tetramethyl-octahydrocyclopropa[a]naphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017398

> <GENERIC_NAME>
Maalialcohol

$$$$