Mrv0541 02241208242D          

 19 19  0  0  0  0            999 V2000
   -2.8452   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032463

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3

> <INCHI_KEY>
SVZGCYLXISBVQK-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.608936057732222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.2911802130000005

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871691172103727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277057625418866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720624444365808

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
75.04570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
[4]-Gingerdiol

> <CAS>
53254-75-4

$$$$