ChemSpider 2D Image | 3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside | C24H22O14

3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside

  • Molecular FormulaC24H22O14
  • Average mass534.423 Da
  • Monoisotopic mass534.100952 Da
  • ChemSpider ID59696195
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-2-(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 3,5-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, 6-(2-carboxyacetate) [ACD/Index Name]
3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
86546-87-4 [RN]
Apigenin 7-(6''-malonylglucoside)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 899.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 307.5±27.8 °C
Index of Refraction: 1.714
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 101.3±3.0 dyne/cm
Molar Volume: 308.3±3.0 cm3

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