Mrv0541 02241212282D          

 22 22  0  0  0  0            999 V2000
   -4.4786    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.8268    0.0000 C   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
  3  7  1  0  0  0  0
  6  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
 10 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024116

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3

> <INCHI_KEY>
BJUICGMKNZDPOT-UHFFFAOYSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85914484720313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.061088475666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609829385908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722564764325

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.71019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
[7]-Gingerol

> <CAS>
748159-27-5

$$$$