ChemSpider 2D Image | 3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-L-glucopyranosiduronic acid | C21H22O11

3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl β-L-glucopyranosiduronic acid

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID111310638

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Propanone, 1-[2-(β-L-glucopyranuronosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl β-L-glucopyranosiduronic acid [ACD/IUPAC Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl-β-L-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-L-glucopyranosiduronique de 3,5-dihydroxy-2-[3-(4-hydroxyphényl)propanoyl]phényle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 818.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 287.8±27.8 °C
Index of Refraction: 1.706
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 97.3±3.0 dyne/cm
Molar Volume: 274.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement