Mrv0541 02241212152D          

 22 24  0  0  0  0            999 V2000
   -1.0018    3.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7451    3.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9286    2.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4143    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    3.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4533    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    3.0954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7503    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    4.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    3.2790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    4.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.6963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    3.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    5.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  2  0  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
  4 18  2  0  0  0  0
  1 19  1  6  0  0  0
  7 20  1  1  0  0  0
 13 21  2  0  0  0  0
 11 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001782

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(=C)[C@]3([H])C[C@H](Cl)C(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
XVGIEOUYQLZGPH-PEDHHIEDSA-N

> <FORMULA>
C15H17ClO2

> <MOLECULAR_WEIGHT>
264.747

> <EXACT_MASS>
264.091707495

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.674533883306186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1990360063333334

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.865905204973273

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-octahydroazuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001782

> <GENERIC_NAME>
3beta-Chlorodehydrocostuslactone

$$$$