ChemSpider 2D Image | Ethyl 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate | C23H22O11

Ethyl 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronate

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID57620891

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-[(6-ethyl-β-D-glucopyranuronosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
Ethyl 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
?-?D-?Glucopyranosiduronic acid, 5-?hydroxy-?2-?(4-?hydroxyphenyl)?-?4-?oxo-?4H-?1-?benzopyran-?7-?yl, ethyl ester
62268-42-2 [RN]
Apigenin 7-(6''-ethylglucuronide)

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

Density: 1.6±0.1 g/cm3
Boiling Point: 760.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 264.1±26.4 °C
Index of Refraction: 1.681
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 59.53
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.61
Polar Surface Area: 172 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 298.8±3.0 cm3

Click to predict properties on the Chemicalize site


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