ChemSpider 2D Image | (1S,2S,3R,4S)-3-[(beta-D-Glucopyranosyloxy)methyl]-2-hydroxy-4-(3-hydroxy-1-propen-2-yl)-2-methylcyclopentyl 3-methylbutanoate | C21H36O10

(1S,2S,3R,4S)-3-[(β-D-Glucopyranosyloxy)methyl]-2-hydroxy-4-(3-hydroxy-1-propen-2-yl)-2-methylcyclopentyl 3-methylbutanoate

  • Molecular FormulaC21H36O10
  • Average mass448.504 Da
  • Monoisotopic mass448.230835 Da
  • ChemSpider ID28663406

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S)-3-[(β-D-Glucopyranosyloxy)methyl]-2-hydroxy-4-(3-hydroxy-1-propen-2-yl)-2-methylcyclopentyl 3-methylbutanoate [ACD/IUPAC Name]
(1S,2S,3R,4S)-3-[(β-D-Glucopyranosyloxy)methyl]-2-hydroxy-4-(3-hydroxy-1-propen-2-yl)-2-methylcyclopentyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,2S,3R,4S)-3-[(β-D-glucopyranosyloxy)méthyl]-2-hydroxy-4-(3-hydroxy-1-propén-2-yl)-2-méthylcyclopentyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,2S,3R,4S)-3-[(β-D-glucopyranosyloxy)methyl]-2-hydroxy-4-[1-(hydroxymethyl)ethenyl]-2-methylcyclopentyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 208.8±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.25
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.25
Polar Surface Area: 166 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 336.3±5.0 cm3

Click to predict properties on the Chemicalize site


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