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ChemSpider 2D Image | 2-[(6-O-Acetyl-2-O-benzoyl-beta-D-glucopyranosyl)oxy]benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate | C29H30O12

2-[(6-O-Acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC29H30O12
  • Average mass570.541 Da
  • Monoisotopic mass570.173706 Da
  • ChemSpider ID128937575

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-Hydroxy-6-oxo-2-cyclohexène-1-carboxylate de 2-[(6-O-acétyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyle [French] [ACD/IUPAC Name]
2-[(6-O-Acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-[(6-O-Acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]benzyl-1-hydroxy-6-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-[(6-O-acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]phenyl]methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 240.6±26.4 °C
Index of Refraction: 1.626
Molar Refractivity: 139.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.18
ACD/KOC (pH 5.5): 243.91
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.16
ACD/KOC (pH 7.4): 243.60
Polar Surface Area: 175 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 394.4±5.0 cm3

Click to predict properties on the Chemicalize site


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