Mrv0541 05061309092D          

 16 18  0  0  0  0            999 V2000
    1.0961   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  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>
CHEM030166

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C(C)CCC3CC12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3

> <INCHI_KEY>
GXMJXGUEPXEOGR-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.236524869143395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁵]dodecane

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.8687495126666667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.211821570443764

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.6755

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁵]dodecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Guaioxide

> <CAS>
20149-50-2

$$$$