ChemSpider 2D Image | 2-Methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl beta-D-glucopyranosiduronic acid | C22H24O12

2-Methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H24O12
  • Average mass480.419 Da
  • Monoisotopic mass480.126770 Da
  • ChemSpider ID30777593

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-Methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-Methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 2-méthoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]phényle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 5-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-2-methoxyphenyl [ACD/Index Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
4'-Methylepicatechin 3'-glucuronide
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide

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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 834.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 290.4±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.66
ACD/LogD (pH 5.5): -4.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 93.3±3.0 dyne/cm
Molar Volume: 290.1±3.0 cm3

Click to predict properties on the Chemicalize site


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