ChemSpider 2D Image | Methyl (1S,4aS,6S,7R,7aS)-6-acetoxy-7-methyl-1-[(2,3,4-tri-O-acetyl-6-O-benzoyl-beta-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C32H38O15

Methyl (1S,4aS,6S,7R,7aS)-6-acetoxy-7-methyl-1-[(2,3,4-tri-O-acetyl-6-O-benzoyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC32H38O15
  • Average mass662.635 Da
  • Monoisotopic mass662.221069 Da
  • ChemSpider ID8707791
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,4aS,6S,7R,7aS)-6-Acétoxy-7-méthyl-1-[(2,3,4-tri-O-acétyl-6-O-benzoyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 6-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-1-[(2,3,4-tri-O-acetyl-6-O-benzoyl-β-D-glucopyranosyl)oxy]-, methyl ester, (1S,4aS,6S,7R,7aS)- [ACD/Index Name]
Methyl (1S,4aS,6S,7R,7aS)-6-acetoxy-7-methyl-1-[(2,3,4-tri-O-acetyl-6-O-benzoyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,6S,7R,7aS)-6-acetoxy-7-methyl-1-[(2,3,4-tri-O-acetyl-6-O-benzoyl-β-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 281.3±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.43
ACD/KOC (pH 5.5): 2716.99
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.43
ACD/KOC (pH 7.4): 2716.99
Polar Surface Area: 185 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 490.4±5.0 cm3

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