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Search term: DATA_SOURCE in ('Maria Arevalo Mojica')
ChemSpider 2D Image | 2-({6-O-Acetyl-2-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate | C31H32O12

2-({6-O-Acetyl-2-O-[(2E)-3-phenyl-2-propenoyl]-β-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC31H32O12
  • Average mass596.579 Da
  • Monoisotopic mass596.189392 Da
  • ChemSpider ID129040144

  • Double-bond stereo - Double-bond stereo

    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-[(2E)-3-phényl-2-propenoyl]-β-D-glucopyranosyl}oxy)benzyle [French] [ACD/IUPAC Name]
2-({6-O-Acetyl-2-O-[(2E)-3-phenyl-2-propenoyl]-β-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-({6-O-Acetyl-2-O-[(2E)-3-phenyl-2-propenoyl]-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-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-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: 767.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 246.7±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.37
ACD/KOC (pH 5.5): 279.53
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.34
ACD/KOC (pH 7.4): 279.17
Polar Surface Area: 175 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 419.8±5.0 cm3

Click to predict properties on the Chemicalize site


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