ChemSpider 2D Image | 5-(beta-D-Glucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenolate | C21H21O10

5-(β-D-Glucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenolate

  • Molecular FormulaC21H21O10
  • Average mass433.386 Da
  • Monoisotopic mass433.114014 Da
  • ChemSpider ID31150452

  • Charge - Charge

    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

2-Propen-1-one, 1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, ion(1-), (2E)- [ACD/Index Name]
5-(β-D-Glucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenolat [German] [ACD/IUPAC Name]
5-(β-D-Glucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenolate [ACD/IUPAC Name]
5-(β-D-Glucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]phénolate [French] [ACD/IUPAC Name]
2',4,4',6'-tetrahydroxychalcone 4'-O-β-D-glucoside
2',4,4',6'-tetrahydroxychalcone 4'-O-β-D-glucoside(1-)
5-(β-Dglucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate
  • Miscellaneous

    • Chemical Class:

      A phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-gluc; oside. It is the major microspecies at pH 7.3 (according to Marv in v 6.2.0.). ChEBI CHEBI:77978
      A phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77978

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

Density:
Boiling Point: 807.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 284.9±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 55.93
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.37
Polar Surface Area: 180 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement