ChemSpider 2D Image | Malonylglycitin | C25H24O13

Malonylglycitin

  • Molecular FormulaC25H24O13
  • Average mass532.450 Da
  • Monoisotopic mass532.121704 Da
  • ChemSpider ID30777345

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

137705-39-6 [RN]
3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-6-methoxy-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)-6-méthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Malonylglycitin
β-D-Glucopyranoside, 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, 6-(2-carboxyacetate) [ACD/Index Name]
169765-38-2 [RN]
3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
3-keto-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-keto-6-methoxy-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propionic acid
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methoxy]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7625LXB9M8 [DBID]
UNII:7625LXB9M8 [DBID]
UNII-7625LXB9M8 [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: 844.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 286.9±27.8 °C
Index of Refraction: 1.654
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.85
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): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 338.9±3.0 cm3

Click to predict properties on the Chemicalize site


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