Mrv0541 05061305252D          

 27 28  0  0  0  0            999 V2000
   -5.2738    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5600   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    3.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -3.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2370   -3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 13  3  1  0  0  0  0
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 13  8  2  0  0  0  0
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 23 16  1  0  0  0  0
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 27  2  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024673

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3

> <INCHI_KEY>
INPPVVSEQRZCLJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52121568332054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2930717746666671

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.504625937125484

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896429793662293

> <JCHEM_PKA_STRONGEST_BASIC>
-2.639041942906026

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
100.63929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carinol

> <CAS>
58139-12-1

$$$$