ChemSpider 2D Image | {[3-{[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid | C29H32O18

{[3-{[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid

  • Molecular FormulaC29H32O18
  • Average mass668.554 Da
  • Monoisotopic mass668.158875 Da
  • ChemSpider ID58994480

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

{[3-{[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid [ACD/IUPAC Name]
{[3-{[6-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide {[3-{[6-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-4H-chromén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1046.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.3±3.0 kJ/mol
Flash Point: 339.4±27.8 °C
Index of Refraction: 1.744
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 121.1±5.0 dyne/cm
Molar Volume: 368.8±5.0 cm3

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