Mrv1652303192001443D          

 19 21  0  0  0  0            999 V2000
   -3.3509    1.4408   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -0.3240    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.7982    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -2.3184    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.2791   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.5146    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.2120    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    1.6778   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.6810   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -0.7026   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    0.3931   -0.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6917   -0.4915    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.1261    0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6243   -0.8265   -0.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0360   -0.9082    0.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4782    0.3399   -0.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3369    0.3938   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5226   -1.4727   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.4403    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
 16  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
 13  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 17  9  1  6  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000581

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1

> <INCHI_KEY>
HQKQRXZEXPXXIG-DTWJZALFSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.264983397192026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.632655852999999

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01139931451351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.67799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-yl acetate

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000581

> <GENERIC_NAME>
Cedryl acetate

$$$$