ChemSpider 2D Image | (1R)-1,5-Anhydro-2,6-dideoxy-1-{2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-chromen-6-yl}-D-xylo-hexitol | C27H30O14

(1R)-1,5-Anhydro-2,6-dideoxy-1-{2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-chromen-6-yl}-D-xylo-hexitol

  • Molecular FormulaC27H30O14
  • Average mass578.519 Da
  • Monoisotopic mass578.163574 Da
  • ChemSpider ID25053712

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R)-1,5-Anhydro-2,6-dideoxy-1-{2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-chromen-6-yl}-D-xylo-hexitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didesoxy-1-{2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-chromen-6-yl}-D-xylo-hexitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didésoxy-1-{2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphényl]-5,7-dihydroxy-4-oxo-4H-chromén-6-yl}-D-xylo-hexitol [French] [ACD/IUPAC Name]
D-xylo-Hexitol, 1,5-anhydro-2,6-dideoxy-1-C-[2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-, (1R)- [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: 941.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.5±3.0 kJ/mol
Flash Point: 313.9±27.8 °C
Index of Refraction: 1.713
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.18
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 236 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 94.5±3.0 dyne/cm
Molar Volume: 347.9±3.0 cm3

Click to predict properties on the Chemicalize site


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