ChemSpider 2D Image | 2-Methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranosiduronic acid | C22H20O13

2-Methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID30777641

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-Methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranuronosyloxy)-3-methoxyphenyl]-3,5,7-trihydroxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 2-méthoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromén-2-yl)phényle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Isorhamnetin 4'-glucuronide
Isorhamnetin 4'-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: 1.8±0.1 g/cm3
Boiling Point: 843.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.4±3.0 kJ/mol
Flash Point: 294.1±27.8 °C
Index of Refraction: 1.745
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -3.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 108.8±3.0 dyne/cm
Molar Volume: 275.9±3.0 cm3

Click to predict properties on the Chemicalize site


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