Mrv0541 05061309202D          

 16 18  0  0  0  0            999 V2000
    5.8458   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  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  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030449

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(CC3(C)C)C(=O)CCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3

> <INCHI_KEY>
UETZJEZFLKASPR-UHFFFAOYSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.3233

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.44551485681503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,12,12-trimethyl-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-9-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.755904054666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.49805561593643

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224184024856662

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
62.554100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12,12-trimethyl-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-9-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Kobusone

> <CAS>
24173-71-5

$$$$