ChemSpider 2D Image | 2-[(2-O-Benzoyl-beta-D-glucopyranosyl)oxy]-3-hydroxybenzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate | C27H28O12

2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxybenzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID8545605

  • 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-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxybenzyle [French] [ACD/IUPAC Name]
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxybenzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-[(2-O-Benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxybenzyl-1-hydroxy-6-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxyphenyl]methyl ester [ACD/Index Name]
2-[(2-O-benzoyl-β-D-glucopyranosyl)oxy]-3-hydroxybenzyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
cochinchiside B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463281/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 776.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 258.5±26.4 °C
Index of Refraction: 1.667
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 68.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 65.37
Polar Surface Area: 189 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 84.4±5.0 dyne/cm
Molar Volume: 353.6±5.0 cm3

Click to predict properties on the Chemicalize site


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