Mrv0541 02241212462D          

 15 16  0  0  0  0            999 V2000
   -1.1196    1.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8341    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4052   -0.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4052    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  1  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  6  8  1  0  0  0  0
  5 14  1  6  0  0  0
  4  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026035

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1

> <INCHI_KEY>
SSOQZEPUQWJEIF-MBYGNEARSA-N

> <FORMULA>
C12H20O3

> <MOLECULAR_WEIGHT>
212.2854

> <EXACT_MASS>
212.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65260460241119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1108524876666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242884485322966

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
55.8993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-1,2-Epoxyneomenthyl acetate

$$$$