Mrv0541 09131208072D          

 14 15  0  0  0  0            999 V2000
    0.2062    0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5082    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5082   -0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2062   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9207   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -1.5027    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
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  1  0  0  0
  4 12  1  1  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034689

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)O[C@H]1[C@]2(C)CC[C@@H](C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1

> <INCHI_KEY>
JUWUWIGZUVEFQB-HOSYDEDBSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.477659190942553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.5864907546666664

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049844092082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-beta-Fenchyl acetate

$$$$