ChemSpider 2D Image | (1S,5xi)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-xylo-hexitol | C28H28O11

(1S,5ξ)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-xylo-hexitol

  • Molecular FormulaC28H28O11
  • Average mass540.515 Da
  • Monoisotopic mass540.163147 Da
  • ChemSpider ID57641881
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1S,5ξ)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-xylo-hexitol [German] [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-xylo-hexitol [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-1-[7-hydroxy-5-méthyl-4-oxo-2-(2-oxopropyl)-4H-chromén-8-yl]-6-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-D-xylo-hexitol [French] [ACD/IUPAC Name]
D-xylo-Heξtol, 1,5-anhydro-1-C-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-1-benzopyran-8-yl]-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, (1S,5ξ)- [ACD/Index Name]
313944-92-2 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-8-[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-[β]-D-glucopyranosyl]-5-methyl-2-(2-oxopropyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 781.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 259.7±26.4 °C
Index of Refraction: 1.662
Molar Refractivity: 136.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.23
ACD/KOC (pH 5.5): 179.67
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 25.31
Polar Surface Area: 180 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 369.1±3.0 cm3

Click to predict properties on the Chemicalize site






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