ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-6-yl]-D-threo-hexitol | C21H20O14S

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-6-yl]-D-threo-hexitol

  • Molecular FormulaC21H20O14S
  • Average mass528.440 Da
  • Monoisotopic mass528.057373 Da
  • ChemSpider ID24843571

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-6-yl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-6-yl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromén-6-yl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(sulfooxy)-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 249 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 114.7±3.0 dyne/cm
Molar Volume: 282.4±3.0 cm3

Click to predict properties on the Chemicalize site


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