ChemSpider 2D Image | (1xi)-1,5-Anhydro-6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol | C26H28O13

(1ξ)-1,5-Anhydro-6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol

  • Molecular FormulaC26H28O13
  • Average mass548.493 Da
  • Monoisotopic mass548.153015 Da
  • ChemSpider ID128910411

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1ξ)-1,5-Anhydro-6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-1-[7-hydroxy-3-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-, (1ξ)- [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: 848.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 285.8±27.8 °C
Index of Refraction: 1.749
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.03
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 216 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 112.1±5.0 dyne/cm
Molar Volume: 317.0±5.0 cm3

Click to predict properties on the Chemicalize site


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