ChemSpider 2D Image | 4-[7-(beta-D-Glucopyranosyloxy)-4-oxo-4H-chromen-3-yl]phenyl beta-D-glucopyranosiduronic acid | C27H28O15

4-[7-(β-D-Glucopyranosyloxy)-4-oxo-4H-chromen-3-yl]phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H28O15
  • Average mass592.502 Da
  • Monoisotopic mass592.142822 Da
  • ChemSpider ID30777617

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-[7-(β-D-Glucopyranosyloxy)-4-oxo-4H-chromen-3-yl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[7-(β-D-Glucopyranosyloxy)-4-oxo-4H-chromen-3-yl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-[4-(β-D-glucopyranuronosyloxy)phenyl]- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 4-[7-(β-D-glucopyranosyloxy)-4-oxo-4H-chromén-3-yl]phényle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl)phenoxy]oxane-2-carboxylic acid
Daidzin 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: 1.7±0.1 g/cm3
Boiling Point: 946.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.3±3.0 kJ/mol
Flash Point: 315.1±27.8 °C
Index of Refraction: 1.709
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -5.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 99.5±3.0 dyne/cm
Molar Volume: 347.1±3.0 cm3

Click to predict properties on the Chemicalize site


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