Mrv0541 02241219172D          

 16 17  0  0  0  0            999 V2000
   -0.1206   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030561

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2(C)CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3

> <INCHI_KEY>
BAQRIYKLDIPFQB-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.977268179616534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.086087611333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207915181653882

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
69.5865

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sesquicineol

> <CAS>
90131-02-5

$$$$