Mrv0541 02241212552D          

 24 24  0  0  0  0            999 V2000
   -3.4473    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    2.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1250    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    3.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 24  1  1  0  0  0
 11 20  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026443

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC[C@H](O)C[C@@H](CCC1=CC=C(O)C(OC)=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1

> <INCHI_KEY>
OEGIGAPIFHYJOL-DLBZAZTESA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.960483316391105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.621442953333334

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.176618890124264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.946170128370674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721548014884151

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
93.3992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane

$$$$