ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-threo-hexopyranosyl}oxy)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol | C36H36O17

(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}oxy)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol

  • Molecular FormulaC36H36O17
  • Average mass740.661 Da
  • Monoisotopic mass740.195251 Da
  • ChemSpider ID24843381

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}oxy)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-({6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}oxy)-4-oxo-4H-chromen-6-yl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxyphényl)-7-({6-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-thréo-hexopyranosyl}oxy)-4-oxo-4H-chromén-6-yl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-threo-hexopyranosyl]oxy]-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1034.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.4±3.0 kJ/mol
Flash Point: 324.6±27.8 °C
Index of Refraction: 1.728
Molar Refractivity: 179.7±0.3 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.82
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 283 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 94.4±3.0 dyne/cm
Molar Volume: 451.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement