ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-allitol | C21H20O11

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-allitol

  • Molecular FormulaC21H20O11
  • Average mass448.377 Da
  • Monoisotopic mass448.100555 Da
  • ChemSpider ID62571441
  • 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-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-allitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-allitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-6-yl]-D-allitol [French] [ACD/IUPAC Name]
D-Allitol, 1,5-anhydro-1-C-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]
Isoorientin [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 856.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.5±3.0 kJ/mol
Flash Point: 303.2±27.8 °C
Index of Refraction: 1.767
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 39.60
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 109.4±3.0 dyne/cm
Molar Volume: 254.8±3.0 cm3

Click to predict properties on the Chemicalize site






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