ChemSpider 2D Image | 2-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-5-(beta-D-glucopyranosyloxy)-3-hydroxyphenolate | C21H21O11

2-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphenolate

  • Molecular FormulaC21H21O11
  • Average mass449.385 Da
  • Monoisotopic mass449.108948 Da
  • ChemSpider ID31150342

  • 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-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphenolat [German] [ACD/IUPAC Name]
2-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphenolate [ACD/IUPAC Name]
2-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphénolate [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-, ion(1-), (2E)- [ACD/Index Name]
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside
2',3,4,4',6'-pentahydroxychalcone 4'-O-β-D-glucoside(1-)
2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-(β-D-glucopyranosyloxy)-3-hydroxyphenolate
  • Miscellaneous

    • Chemical Class:

      A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. ChEBI CHEBI:77622
      A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the; phenolic hydroxy group at position 2'; major speci es at pH 7.3. ChEBI CHEBI:77622

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

Density:
Boiling Point: 855.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 300.6±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.48
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 200 Å2
Polarizability:
Surface Tension:
Molar Volume:

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