ChemSpider 2D Image | (2S,3aR,5R,6R,7S,7aR)-5-(Acetoxymethyl)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-2-methyltetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diyl diacetat
e | C28H36O15

(2S,3aR,5R,6R,7S,7aR)-5-(Acetoxymethyl)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-2-methyltetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diyl diacetat e

  • Molecular FormulaC28H36O15
  • Average mass612.576 Da
  • Monoisotopic mass612.205444 Da
  • ChemSpider ID8802944
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(2S,3aR,5R,6R,7S,7aR)-5-(Acetoxymethyl)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-2-methyltetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diyl diacetat e [ACD/IUPAC Name]
(2S,3aR,5R,6R,7S,7aR)-5-(Acetoxymethyl)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-2-methyltetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (2S,3aR,5R,6R,7S,7aR)-5-(acétoxyméthyl)-2-{[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-méthoxy-2-phénylhexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-2-méthyltétrahydro-3aH-[1,3]dioxolo[4,5-b]pyrane-6,7 -diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 222.3±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1314.06
ACD/KOC (pH 5.5): 5941.59
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1314.05
ACD/KOC (pH 7.4): 5941.54
Polar Surface Area: 173 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 434.1±5.0 cm3

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