ChemSpider 2D Image | (1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]-4-hydroxy-3,4,5-tris(hydroxymethyl)-2,8-dioxabicyclo[3.2.1]octane-6,7-diyl dibenzoate | C38H44O12

(1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]-4-hydroxy-3,4,5-tris(hydroxymethyl)-2,8-dioxabicyclo[3.2.1]octane-6,7-diyl dibenzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID9127793
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]-4-hydroxy-3,4,5-tris(hydroxymethyl)-2,8-dioxabicyclo[3.2.1]octan-6,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-Acetoxy-5-methyl-6-phenylhexyl]-4-hydroxy-3,4,5-tris(hydroxymethyl)-2,8-dioxabicyclo[3.2.1]octane-6,7-diyl dibenzoate [ACD/IUPAC Name]
Dibenzoate de (1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-acétoxy-5-méthyl-6-phénylhexyl]-4-hydroxy-3,4,5-tris(hydroxyméthyl)-2,8-dioxabicyclo[3.2.1]octane-6,7-diyle [French] [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,7R)-1-[(4R,5R)-4-(acetyloxy)-5-benzylhexyl]-7-(benzoyloxy)-4-hydroxy-3,4,5-tris(hydroxymethyl)-2,8-dioxabicyclo[3.2.1]octan-6-yl benzoate
208338-38-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 822.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 251.4±27.8 °C
Index of Refraction: 1.625
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20129.21
ACD/KOC (pH 5.5): 41905.00
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20128.68
ACD/KOC (pH 7.4): 41903.89
Polar Surface Area: 178 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 508.8±5.0 cm3

Click to predict properties on the Chemicalize site






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