ChemSpider 2D Image | Dimethyl 1-[(2R,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)-2-cyanotetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazole-4,5-dicarboxylate | C21H24N4O13

Dimethyl 1-[(2R,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)-2-cyanotetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC21H24N4O13
  • Average mass540.434 Da
  • Monoisotopic mass540.133972 Da
  • ChemSpider ID9278647

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-[(2R,3R,4S,5S,6R)-3,4,5-Triacétoxy-6-(acétoxyméthyl)-2-cyanotétrahydro-2H-pyran-2-yl]-1H-1,2,3-triazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 1-[(2R,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)-2-cyanotetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)-2-cyantetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC 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: 635.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 17
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.17
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.17
Polar Surface Area: 222 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 359.3±7.0 cm3

Click to predict properties on the Chemicalize site


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