ChemSpider 2D Image | 5-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl beta-D-glucopyranosiduronic acid | C22H22O12

5-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H22O12
  • Average mass478.403 Da
  • Monoisotopic mass478.111115 Da
  • ChemSpider ID32056973

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 2-[3-(β-D-glucopyranuronosyloxy)-4-methoxyphenyl]-2,3-dihydro-5,7-dihydroxy- [ACD/Index Name]
5-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
1237479-05-8 [RN]
5-(3,4-Dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2-methoxyphenyl β-D-glucopyranosiduronic acid
Hesperetin 3'-O-glucuronide
Hesperetin 3'-O-β-D-glucuronide
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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: 830.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 289.8±27.8 °C
Index of Refraction: 1.690
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 289.6±3.0 cm3

Click to predict properties on the Chemicalize site


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