ChemSpider 2D Image | Methyl (1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-{[(4-hydroxybenzoyl)oxy]methyl}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C24H28O13

Methyl (1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-{[(4-hydroxybenzoyl)oxy]methyl}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC24H28O13
  • Average mass524.471 Da
  • Monoisotopic mass524.153015 Da
  • ChemSpider ID76773807

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,5R,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-7-{[(4-hydroxybenzoyl)oxy]méthyl}-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]-, methyl ester, (1S,4aS,5R,7aS)- [ACD/Index Name]
Methyl (1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-{[(4-hydroxybenzoyl)oxy]methyl}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-{[(4-hydroxybenzoyl)oxy]methyl}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 811.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 275.5±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.16
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.16
Polar Surface Area: 202 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 87.2±5.0 dyne/cm
Molar Volume: 326.7±5.0 cm3

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