ChemSpider 2D Image | 3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid | C22H28O13

3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid

  • Molecular FormulaC22H28O13
  • Average mass500.450 Da
  • Monoisotopic mass500.152985 Da
  • ChemSpider ID29814856
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoic acid [ACD/IUPAC Name]
3-[6-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propansäure [German] [ACD/IUPAC Name]
5-Benzofuranpropanoic acid, 6-[[6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]- [ACD/Index Name]
Acide 3-[6-({6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-1-benzofuran-5-yl]propanoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 808.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 442.9±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 303.6±5.0 cm3

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