ChemSpider 2D Image | Methyl (1S,4aS,5R,7S,7aS)-5-acetoxy-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C19H28O12

Methyl (1S,4aS,5R,7S,7aS)-5-acetoxy-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC19H28O12
  • Average mass448.418 Da
  • Monoisotopic mass448.158081 Da
  • ChemSpider ID22913238

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,5R,7S,7aS)-5-Acétoxy-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 5-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,5R,7S,7aS)-5-acetoxy-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5R,7S,7aS)-5-acetoxy-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
110186-13-5 [RN]
6-O-acetylshanzhiside methyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 219.3±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.76
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.62
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 181 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 294.8±5.0 cm3

Click to predict properties on the Chemicalize site


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