Mrv0541 05061309132D          

 16 18  0  0  0  0            999 V2000
   -0.2684    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030247

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCC2(C)CCC3(C)CCC12O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3

> <INCHI_KEY>
WABYSPBNXHXFIQ-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.218806686660216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,⁵]undecane

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.959731266333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.213697067386986

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.525

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.0¹,⁵]undecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,8-Epoxydaucane

> <CAS>
56484-24-3

$$$$