Mrv1572004191602202D          

 20 20  0  0  1  0            999 V2000
    2.9002    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  6  0  0  0
 13  7  1  1  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 12 19  1  1  0  0  0
 13 20  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM008314

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC(=O)OCCC)CCC(=O)[C@]1([H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1

> <INCHI_KEY>
IPDFPNNPBMREIF-CHWSQXEVSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.37

> <EXACT_MASS>
254.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.369619571912573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.8014569399999996

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.884890345805261

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
71.48159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prohydrojasmon I

> <CAS>
158474-72-7

$$$$