Mrv0541 10261205152D          

 21 21  0  0  0  0            999 V2000
   -5.8929   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -6.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1784   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -6.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7495   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -7.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -7.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -7.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -8.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -9.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -9.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  6  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032142

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(C)(O)[C@@H]1CCC(C)=CCC[C@@](C)(O)\C=C\1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-13-6-5-10-16(3,19)11-9-15(8-7-13)17(4,20)12-21-14(2)18/h6,9,11,15,19-20H,5,7-8,10,12H2,1-4H3/b11-9+,13-6-/t15-,16-,17?/m1/s1

> <INCHI_KEY>
RTFVWCRRSNVOBR-AEUJFMECSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.4018

> <EXACT_MASS>
296.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42255222955836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-[(1R,2E,4R)-4-hydroxy-4,8-dimethylcyclodeca-2,7-dien-1-yl]propyl acetate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.034631555999999

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.586921345102972

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.939726446797607

> <JCHEM_PKA_STRONGEST_BASIC>
-1.229879866565545

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
84.83139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-[(1R,2E,4R)-4-hydroxy-4,8-dimethylcyclodeca-2,7-dien-1-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol

> <CAS>
143305-08-2

$$$$