Mrv0541 02241221392D          

 15 18  0  0  1  0            999 V2000
    3.5901    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.7980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4878    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9305    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0811    1.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8127    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    1.9414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3283    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026114

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1CCC2[C@@H]3CO[C@]4(C)CC[C@]12C[C@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1

> <INCHI_KEY>
XTUCGACHIRHVPO-UOHALXPSSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.3239

> <EXACT_MASS>
206.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.45621302542932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.0¹,⁸.0⁴,¹³]tridecane

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6944620083333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168401373220486

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
60.393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.0¹,⁸.0⁴,¹³]tridecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cedranoxide

$$$$