ChemSpider 2D Image | Methyl 7-(beta-D-allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromene-2-carboxylate | C25H24O12

Methyl 7-(β-D-allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID17463517

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-2-carboxylic acid, 7-(β-D-allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-, methyl ester [ACD/Index Name]
7-(β-D-Allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(β-D-allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Methyl-7-(β-D-allopyranosyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
956932-43-7 [RN]
MCULE-1856867627
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-2-carboxylate
methyl 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-oxo-7-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromene-2-carboxylate
MolPort-002-516-482
STOCK1N-33911

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 765.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.0±3.0 kJ/mol
    Flash Point: 261.5±26.4 °C
    Index of Refraction: 1.656
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.55
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.55
    Polar Surface Area: 170 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 330.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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