ChemSpider 2D Image | 4-[(1E,4Z,6E)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxo-1,4,6-heptatrien-1-yl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid | C27H28O12

4-[(1E,4Z,6E)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxo-1,4,6-heptatrien-1-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID31126623

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,4,6-Heptatrien-3-one, 1-[4-(β-D-glucopyranuronosyloxy)-3-methoxyphenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-, (1E,4Z,6E)- [ACD/Index Name]
4-[(1E,4Z,6E)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxo-1,4,6-heptatrien-1-yl]-2-methoxyphenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[(1E,4Z,6E)-5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxo-1,4,6-heptatrien-1-yl]-2-methoxyphenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[(1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-méthoxyphényl)-3-oxo-1,4,6-heptatrién-1-yl]-2-méthoxyphényle [French] [ACD/IUPAC 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: 840.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.0±3.0 kJ/mol
Flash Point: 280.0±27.8 °C
Index of Refraction: 1.690
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 364.0±3.0 cm3

Click to predict properties on the Chemicalize site


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