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Search term: DATA_SOURCE in ('Maria Arevalo Mojica')
ChemSpider 2D Image | 2-({2-O-Acetyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate | C29H32O14

2-({2-O-Acetyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-β-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC29H32O14
  • Average mass604.556 Da
  • Monoisotopic mass604.179199 Da
  • ChemSpider ID21615368

  • defined stereocentres - 5 of 7 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-({2-O-acétyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexén-1-yl)carbonyl]-β-D-glucopyranosyl}oxy)benzyle [French] [ACD/IUPAC Name]
2-({2-O-Acetyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-β-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-({2-O-Acetyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-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-[[2-O-acetyl-6-O-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-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: 1.5±0.1 g/cm3
Boiling Point: 774.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 250.6±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 142.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.76
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.73
Polar Surface Area: 212 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 401.4±5.0 cm3

Click to predict properties on the Chemicalize site


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