ChemSpider 2D Image | malonyldaidzin | C24H22O12

malonyldaidzin

  • Molecular FormulaC24H22O12
  • Average mass502.424 Da
  • Monoisotopic mass502.111115 Da
  • ChemSpider ID8089617

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

124590-31-4 [RN]
3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-7-yl-6-O-(carboxyacetyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-glucopyranoside de 3-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
malonyldaidzin
β-D-Glucopyranoside, 3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, 6-(2-carboxyacetate) [ACD/Index Name]
3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
6"-O-Malonyldaidzin
6''-O-MALONYLDAIDZIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

54CE6OWE7A [DBID]
UNII:54CE6OWE7A [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 823.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 283.5±27.8 °C
Index of Refraction: 1.669
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 314.9±3.0 cm3

Click to predict properties on the Chemicalize site


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