ChemSpider 2D Image | centaurein | C24H26O13

centaurein

  • Molecular FormulaC24H26O13
  • Average mass522.455 Da
  • Monoisotopic mass522.137329 Da
  • ChemSpider ID4590073

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy- [ACD/Index Name]
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
7-(b-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one
centaurein
Y985P9U3S7
β-D-Glucopyranoside de 5-hydroxy-2-(3-hydroxy-4-méthoxyphényl)-3,6-diméthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 836.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.4±3.0 kJ/mol
Flash Point: 285.2±27.8 °C
Index of Refraction: 1.692
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.79
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 318.4±5.0 cm3

Click to predict properties on the Chemicalize site


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