ChemSpider 2D Image | Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-6-(butyryloxy)-4-hydroxy-7-[(2-methoxy-2-propanyl)oxy]-1-(4-phenylbutyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate | C39H60O13

Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-6-(butyryloxy)-4-hydroxy-7-[(2-methoxy-2-propanyl)oxy]-1-(4-phenylbutyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

  • Molecular FormulaC39H60O13
  • Average mass736.886 Da
  • Monoisotopic mass736.403381 Da
  • ChemSpider ID8548262

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,4S,5S,6R,7R)-6-(Butyryloxy)-4-hydroxy-7-[(2-méthoxy-2-propanyl)oxy]-1-(4-phénylbutyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate de tris(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-6-(butyryloxy)-4-hydroxy-7-[(2-methoxy-2-propanyl)oxy]-1-(4-phenylbutyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate [ACD/IUPAC Name]
Tris(2-methyl-2-propanyl)-(1R,3S,4S,5S,6R,7R)-6-(butyryloxy)-4-hydroxy-7-[(2-methoxy-2-propanyl)oxy]-1-(4-phenylbutyl)-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 200.5±26.4 °C
Index of Refraction: 1.525
Molar Refractivity: 191.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 13.56
ACD/LogD (pH 5.5): 10.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 162 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 624.5±5.0 cm3

Click to predict properties on the Chemicalize site


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