ChemSpider 2D Image | 5-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-beta-D-allopyranosyl-beta-D-allopyranoside | C29H34O17

5-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-β-D-allopyranosyl-β-D-allopyranoside

  • Molecular FormulaC29H34O17
  • Average mass654.570 Da
  • Monoisotopic mass654.179626 Da
  • ChemSpider ID10142446

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-[(6-O-β-D-allopyranosyl-β-D-allopyranosyl)oxy]-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy- [ACD/Index Name]
5-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-β-D-allopyranosyl-β-D-allopyranoside [ACD/IUPAC Name]
5-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl-6-O-β-D-allopyranosyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-O-β-D-Allopyranosyl-β-D-allopyranoside de 5-hydroxy-3-(4-hydroxy-3-méthoxyphényl)-6-méthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Iristectorigenin B 7-glucosyl(1-->6)glucoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 980.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.7±3.0 kJ/mol
Flash Point: 318.4±27.8 °C
Index of Refraction: 1.716
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.39
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 106.9±5.0 dyne/cm
Molar Volume: 380.5±5.0 cm3

Click to predict properties on the Chemicalize site


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