Mrv0541 02241215082D          

 21 21  0  0  0  0            999 V2000
   -3.5927   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032464

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
QYXKQNMJTHPKBP-UHFFFAOYSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.4018

> <EXACT_MASS>
296.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8257678696295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.1803175429999997

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448101532625

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27705761923528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208398973095154

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
84.24770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
[6]-Gingerdiol

> <CAS>
53318-09-5

$$$$