ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-(beta-D-glucopyranosyloxy)-4-oxo-4H-chromene-2-carboxylic acid | C24H22O12

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-(β-D-glucopyranosyloxy)-4-oxo-4H-chromene-2-carboxylic acid

  • Molecular FormulaC24H22O12
  • Average mass502.424 Da
  • Monoisotopic mass502.111115 Da
  • ChemSpider ID21834878

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-(β-D-glucopyranosyloxy)-4-oxo-4H-chromen-2-carbonsäure [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-(β-D-glucopyranosyloxy)-4-oxo-4H-chromene-2-carboxylic acid [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(β-D-glucopyranosyloxy)-4-oxo- [ACD/Index Name]
Acide 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(β-D-glucopyranosyloxy)-4-oxo-4H-chromène-2-carboxylique [French] [ACD/IUPAC Name]
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-4H-chromene-2-carboxylic acid
3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-oxo-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromene-2-carboxylic acid
3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-7-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)]-4-oxochromene-2-carboxylicacid
353744-44-2 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 761.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 262.7±26.4 °C
Index of Refraction: 1.690
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 305.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement