ChemSpider 2D Image | 5,7-Dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one | C25H20O9

5,7-Dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one

  • Molecular FormulaC25H20O9
  • Average mass464.421 Da
  • Monoisotopic mass464.110718 Da
  • ChemSpider ID24698001

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 2-[(2S,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-5,7-dihydroxy- [ACD/Index Name]
5,7-Dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476644/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 257.8±26.4 °C
Index of Refraction: 1.685
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 69.86
ACD/KOC (pH 5.5): 698.79
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 48.18
Polar Surface Area: 135 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 310.2±3.0 cm3

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