Mrv1652306031609172D          

 14 16  0  0  1  0            999 V2000
    2.7237   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    0.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3301   -1.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3937    0.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9533   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2295   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -1.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  6  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045442

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]3([H])C[C@@]([H])([C@@]1(C)O2)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

> <INCHI_KEY>
NQFUSWIGRKFAHK-BDNRQGISSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.79142491674503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.9788336679999998

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226627812474885

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
43.4058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <JCHEM_VEBER_RULE>
1

> <NAME>
[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

> <CAS>
19894-99-6

$$$$