Mrv0541 02241212502D          

 27 28  0  0  0  0            999 V2000
   -3.5946   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
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 15 16  1  0  0  0  0
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  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026434

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

> <INCHI_KEY>
OELMAFBLFOKZJD-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68838396510202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9637475983333337

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.57808187030167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.976033076010715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104017634

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.5848

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol

$$$$