ChemSpider 2D Image | (1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]-2,4-dihydroxy-6-oxidophenyl}-D-glucitol | C21H21O12

(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]-2,4-dihydroxy-6-oxidophenyl}-D-glucitol

  • Molecular FormulaC21H21O12
  • Average mass465.385 Da
  • Monoisotopic mass465.103851 Da
  • ChemSpider ID128921045

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]-2,4-dihydroxy-6-oxidophenyl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]-2,4-dihydroxy-6-oxidophenyl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{3-[3-(3,4-dihydroxyphényl)-3-oxopropanoyl]-2,4-dihydroxy-6-oxydophényl}-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[3-[3-(3,4-dihydroxyphenyl)-1,3-dioxopropyl]-2,4,6-trihydroxyphenyl]-, ion(1-), (1S)- [ACD/Index Name]
6C-&α;-D-glucosyl-2-hydroxyeriodictyol
6C-&β;-D-glucosyl-2-hydroxyeriodictyol
8C-&β;-D-glucosyl-2-hydroxyeriodictyol

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

Density:
Boiling Point: 818.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 286.3±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.35
ACD/KOC (pH 5.5): 143.12
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 20.17
Polar Surface Area: 228 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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