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Search term: HTXCTCABQMCCSR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-({6-O-[(1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-2-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranosyl}oxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate | C36H36O14

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

  • Molecular FormulaC36H36O14
  • Average mass692.663 Da
  • Monoisotopic mass692.210510 Da
  • ChemSpider ID129040146

  • Double-bond stereo - Double-bond stereo

    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-({6-O-[(1-hydroxy-6-oxo-2-cyclohexén-1-yl)carbonyl]-2-O-[(2E)-3-phényl-2-propenoyl]-β-D-glucopyranosyl}oxy)benzyle [French] [ACD/IUPAC Name]
2-({6-O-[(1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-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-[(1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-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-[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]-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: 1.5±0.1 g/cm3
Boiling Point: 871.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 272.4±27.8 °C
Index of Refraction: 1.653
Molar Refractivity: 171.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 104.79
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.65
ACD/KOC (pH 7.4): 104.51
Polar Surface Area: 212 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 468.7±5.0 cm3

Click to predict properties on the Chemicalize site


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