Mrv0541 02241212592D          

 17 19  0  0  0  0            999 V2000
   -3.4179    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7034    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9889    2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889    0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2745    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4  7  1  0  0  0  0
  6 16  1  1  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB004831

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C3C(=C)CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1

> <INCHI_KEY>
UPVZPMJSRSWJHQ-XIQJJJERSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81289849349238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7S,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]decane

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylidenetricyclo[4.4.0.0²,⁷]decane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004831

> <GENERIC_NAME>
beta-Copaene

$$$$