ChemSpider 2D Image | (2Z)-4-[5,7-Dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-2-methyl-2-buten-1-yl beta-D-glucopyranoside | C21H26O11

(2Z)-4-[5,7-Dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-2-methyl-2-buten-1-yl β-D-glucopyranoside

  • Molecular FormulaC21H26O11
  • Average mass454.424 Da
  • Monoisotopic mass454.147522 Da
  • ChemSpider ID28514283

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z)-4-[5,7-Dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-2-methyl-2-buten-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2Z)-4-[5,7-Dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-2-methyl-2-buten-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 6-[(2Z)-4-(β-D-glucopyranosyloxy)-3-methyl-2-buten-1-yl]-5,7-dihydroxy-2-(hydroxymethyl)- [ACD/Index Name]
β-D-Glucopyranoside de (2Z)-4-[5,7-dihydroxy-2-(hydroxyméthyl)-4-oxo-4H-chromén-6-yl]-2-méthyl-2-butén-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 792.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 276.6±26.4 °C
Index of Refraction: 1.688
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.98
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 186 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 95.6±5.0 dyne/cm
Molar Volume: 281.9±5.0 cm3

Click to predict properties on the Chemicalize site


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