ChemSpider 2D Image | (3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid | C21H22O9

(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID30777625

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3S)-3-(4-hydroxyphényl)-3,4-dihydro-2H-chromén-7-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-yl [ACD/Index Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
Equol 7-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: 1.5±0.1 g/cm3
Boiling Point: 710.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 252.7±26.4 °C
Index of Refraction: 1.677
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 81.3±3.0 dyne/cm
Molar Volume: 270.7±3.0 cm3

Click to predict properties on the Chemicalize site


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