Mrv0541 02231219472D          

 11 13  0  0  0  0            999 V2000
   11.0503  -11.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2076  -11.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781   -8.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6553   -8.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5939  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802  -10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6251  -10.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7990   -9.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503   -9.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8559  -10.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045488

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12OC1CC1CC2C1(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

> <INCHI_KEY>
NQFUSWIGRKFAHK-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87941079230503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]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>
α-pinene oxide

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
32162-27-9

$$$$