ChemSpider 2D Image | 2-(beta-D-Glucopyranosyloxy)benzyl 6-[(4-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-3-hydroxy-2-methoxybenzoate | C29H36O16

2-(β-D-Glucopyranosyloxy)benzyl 6-[(4-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-3-hydroxy-2-methoxybenzoate

  • Molecular FormulaC29H36O16
  • Average mass640.586 Da
  • Monoisotopic mass640.200317 Da
  • ChemSpider ID31129908

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-(β-D-Glucopyranosyloxy)benzyl 6-[(4-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-3-hydroxy-2-methoxybenzoate [ACD/IUPAC Name]
2-(β-D-Glucopyranosyloxy)benzyl-6-[(4-O-acetyl-6-desoxy-α-L-mannopyranosyl)oxy]-3-hydroxy-2-methoxybenzoat [German] [ACD/IUPAC Name]
6-[(4-O-Acétyl-6-désoxy-α-L-mannopyranosyl)oxy]-3-hydroxy-2-méthoxybenzoate de 2-(β-D-glucopyranosyloxy)benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 6-[(4-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-3-hydroxy-2-methoxy-, [2-(β-D-glucopyranosyloxy)phenyl]methyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 876.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 282.8±27.8 °C
Index of Refraction: 1.648
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.51
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.40
Polar Surface Area: 240 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 409.4±5.0 cm3

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