Mrv1652307201900082D          

 16 18  0  0  0  0            999 V2000
    3.5676   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.1299    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  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  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>
CHEM034659

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C1CC1CCC2(C)OC1(C)C

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

> <INCHI_KEY>
QRVMFXFSGYDNJI-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.331780852455744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.712842052666667

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207917560818977

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.8295

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isokessane

> <CAS>
177019-46-4

> <SYNONYMS>
Kessane

$$$$