ChemSpider 2D Image | 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside | C29H32O17

5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside

  • Molecular FormulaC29H32O17
  • Average mass652.554 Da
  • Monoisotopic mass652.163940 Da
  • ChemSpider ID84487584

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxo-4H-chromen-3-yl-6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(4-Carboxy-3-hydroxy-3-méthylbutanoyl)-β-D-glucopyranoside de 5,7-dihydroxy-2-(4-hydroxy-3-méthoxyphényl)-8-méthoxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxo-4H-1-benzopyran-3-yl, 6-(4-carboxy-3-hydroxy-3-methylbutanoate) [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 996.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.2±3.0 kJ/mol
Flash Point: 323.2±27.8 °C
Index of Refraction: 1.694
Molar Refractivity: 148.5±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 101.7±5.0 dyne/cm
Molar Volume: 386.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement