Mrv0541 02241216272D          

 13 16  0  0  0  0            999 V2000
   -0.8379    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.2969    0.0000 O   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
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029005

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC3CCC11CCC2CC1O3

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-11-7-9-3-5-12(11)4-2-8(11)6-10(12)13-9/h8-10H,2-7H2,1H3

> <INCHI_KEY>
VGGSAEFRUODTIJ-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.473436620881124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyl-8-oxatetracyclo[5.3.2.0⁴,⁹.0⁴,¹¹]dodecane

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.1898543569999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.170527412029994

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
50.87350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-8-oxatetracyclo[5.3.2.0⁴,⁹.0⁴,¹¹]dodecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
11-Methyl-7-oxatetracyclo[6.3.1.01,6.04,11]dodecane

> <CAS>
28344-11-8

$$$$