ChemSpider 2D Image | Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4-hydroxy-6-methoxy-7-[(2-methoxy-2-propanyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (non -preferred name) | C42H64O14

Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4-hydroxy-6-methoxy-7-[(2-methoxy-2-propanyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (non -preferred name)

  • Molecular FormulaC42H64O14
  • Average mass792.949 Da
  • Monoisotopic mass792.429626 Da
  • ChemSpider ID8615731

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1R,3S,4S,5S,6R,7R)-1-(4-Acétoxy-5-méthyl-3-méthylène-6-phénylhexyl)-4-hydroxy-6-méthoxy-7-[(2-méthoxy-2-propanyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate de tris(2-méthyl-2-propanyle) (non-preferred name) [French] [ACD/IUPAC Name]
Tris(2-methyl-2-propanyl) (1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylene-6-phenylhexyl)-4-hydroxy-6-methoxy-7-[(2-methoxy-2-propanyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (non -preferred name) [ACD/IUPAC Name]
Tris(2-methyl-2-propanyl)-(1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylen-6-phenylhexyl)-4-hydroxy-6-methoxy-7-[(2-methoxy-2-propanyl)oxy]-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarboxylat (non-pr eferred name) [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: 751.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 209.4±26.4 °C
Index of Refraction: 1.524
Molar Refractivity: 206.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 13.76
ACD/LogD (pH 5.5): 10.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9154560.00
ACD/LogD (pH 7.4): 10.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9075389.00
Polar Surface Area: 172 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 674.7±5.0 cm3

Click to predict properties on the Chemicalize site


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