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  1  0  0  0  0  0  0  0  0  0
   -2.7034    1.7973    0.0000 C   0  0  2  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  2  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  1  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  6  0  0  0
  5 17  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB001525

> <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/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14?,15-/m0/s1

> <INCHI_KEY>
VLXDPFLIRFYIME-ZVQPBLDFSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.11408288388602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R,7R,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.0881301626666655

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,7R,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0²,⁷]dec-3-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001525

> <GENERIC_NAME>
alpha-Ylangene

$$$$