ChemSpider 2D Image | kaempferol 3-O-?-D-(6''-O-malonyl)-glucoside | C24H22O14

kaempferol 3-O-?-D-(6''-O-malonyl)-glucoside

  • Molecular FormulaC24H22O14
  • Average mass534.423 Da
  • Monoisotopic mass534.100952 Da
  • ChemSpider ID34995371

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-6-O-(carboxyacetyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-glucopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
81149-02-2 [RN]
kaempferol 3-O-?-D-(6''-O-malonyl)-glucoside
β-D-Glucopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, 6-(2-carboxyacetate) [ACD/Index Name]
3-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methoxy]-3-oxopropanoic acid
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y21Y84KXUM [DBID]
UNII:Y21Y84KXUM [DBID]
UNII-Y21Y84KXUM [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 911.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 311.5±27.8 °C
Index of Refraction: 1.741
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 115.8±5.0 dyne/cm
Molar Volume: 298.2±5.0 cm3

Click to predict properties on the Chemicalize site


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