Mrv0541 02241212282D          

 29 29  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
   -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
    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
    4.8096    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    2.6518    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
    0.5227    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.6518    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
  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
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 13 14  1  0  0  0  0
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 10 25  1  0  0  0  0
  2 16  1  0  0  0  0
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 12 29  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024117

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-5-6-7-8-9-10-20(28-17(2)24)16-21(29-18(3)25)13-11-19-12-14-22(26)23(15-19)27-4/h12,14-15,20-21,26H,5-11,13,16H2,1-4H3

> <INCHI_KEY>
BUACOWOGXVQEBF-UHFFFAOYSA-N

> <FORMULA>
C23H36O6

> <MOLECULAR_WEIGHT>
408.5283

> <EXACT_MASS>
408.251188884

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37401222014629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl acetate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.951705693666666

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94617268305892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88542571957382

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
111.75269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
[8]-Gingerdiol

> <CAS>
863780-91-0

$$$$