ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-threo-hexitol | C21H20O10

(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-threo-hexitol

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID24842701

  • 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-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphényl)-7-hydroxy-4-oxo-4H-chromén-8-yl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-1-benzopyran-8-yl]-, (1S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 734.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 261.1±26.4 °C
Index of Refraction: 1.743
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 45.51
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.35
Polar Surface Area: 177 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 99.1±3.0 dyne/cm
Molar Volume: 256.3±3.0 cm3

Click to predict properties on the Chemicalize site


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