ChemSpider 2D Image | malonylgenistin | C24H22O13

malonylgenistin

  • Molecular FormulaC24H22O13
  • Average mass518.424 Da
  • Monoisotopic mass518.106018 Da
  • ChemSpider ID22912861

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid
51011-05-3 [RN]
5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
5-Hydroxy-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 5-hydroxy-3-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
malonylgenistin
β-D-Glucopyranoside, 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, 6-(2-carboxyacetate) [ACD/Index Name]
3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid
5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
6"-O-Malonylgenistin
More...

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

2AUB85VT2K [DBID]
UNII:2AUB85VT2K [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 880.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.0±3.0 kJ/mol
Flash Point: 302.0±27.8 °C
Index of Refraction: 1.687
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 313.3±3.0 cm3

Click to predict properties on the Chemicalize site


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