Mrv1572004221604242D          

 16 18  0  0  1  0            999 V2000
    1.7336    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2646   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3943   -1.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  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
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  6  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 11 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017972

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC[C@]3(C1)C(=CCCC3(C)C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1

> <INCHI_KEY>
CQUAYTJDLQBXCQ-NHYWBVRUSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.517780935192548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undec-5-ene

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
4.11418621

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.6209

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undec-5-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Isolongifolene

> <CAS>
1135-66-6

> <SYNONYMS>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undec-5-ene

$$$$