ChemSpider 2D Image | 4'-METHYLEPICATECHIN | C16H16O6

4'-METHYLEPICATECHIN

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID30776736

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3R)-2-(3-Hydroxy-4-methoxyphenyl)-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,3R)-2-(3-Hydroxy-4-méthoxyphényl)-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,3R)-2-(3-Hydroxy-4-methoxyphenyl)-3,5,7-chromantriol [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-, (2R,3R)- [ACD/Index Name]
4'-METHYLEPICATECHIN
97914-20-0 [RN]
(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
(2R,3R)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol
(2R-cis)-3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BC0H39ZW0B [DBID]
UNII:BC0H39ZW0B [DBID]
UNII-BC0H39ZW0B [DBID]
  • Miscellaneous

    • Chemical Class:

      A catechin that is (-)-epicatechin in which the hydroxy group at position 4' is replaced by a methoxy group. It is a metabolite of (-)-epicatechin. ChEBI CHEBI:174910
      Flavanols Phenol-Explorer 775
      Flavonoids Phenol-Explorer 775

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 86.68
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.29
Polar Surface Area: 99 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 207.8±3.0 cm3

Click to predict properties on the Chemicalize site


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