ChemSpider 2D Image | Methyl 3-[(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl]-2,4,6-trihydroxybenzoate | C23H18O10

Methyl 3-[(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl]-2,4,6-trihydroxybenzoate

  • Molecular FormulaC23H18O10
  • Average mass454.383 Da
  • Monoisotopic mass454.089996 Da
  • ChemSpider ID32033984

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

3-[(3S)-5,7-Dihydroxy-2-(4-hydroxyphényl)-4-oxo-3,4-dihydro-2H-chromén-3-yl]-2,4,6-trihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3S)-3,4-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-3-yl]-2,4,6-trihydroxy-, methyl ester [ACD/Index Name]
Methyl 3-[(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl]-2,4,6-trihydroxybenzoate [ACD/IUPAC Name]
Methyl-3-[(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-3-yl]-2,4,6-trihydroxybenzoat [German] [ACD/IUPAC Name]
formosumone A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 712.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 249.8±26.4 °C
Index of Refraction: 1.731
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.84
ACD/KOC (pH 5.5): 3849.32
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 113.88
ACD/KOC (pH 7.4): 602.30
Polar Surface Area: 174 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 86.9±3.0 dyne/cm
Molar Volume: 280.6±3.0 cm3

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