ChemSpider 2D Image | 2-Methyl-4-oxo-4H-pyran-3-yl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside | C18H24O12

2-Methyl-4-oxo-4H-pyran-3-yl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside

  • Molecular FormulaC18H24O12
  • Average mass432.376 Da
  • Monoisotopic mass432.126770 Da
  • ChemSpider ID29814956
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

2-Methyl-4-oxo-4H-pyran-3-yl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl-3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-O-(4-Carboxy-3-hydroxy-3-méthylbutanoyl)-β-D-glucopyranoside de 2-méthyl-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-methyl-4-oxo-4H-pyran-3-yl, 3-(4-carboxy-3-hydroxy-3-methylbutanoate) [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±6.0 kJ/mol
Flash Point: 281.6±26.4 °C
Index of Refraction: 1.601
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 279.0±5.0 cm3

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