ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[7-(beta-D-threo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-threo-hexitol | C36H36O17

(1S)-1,5-Anhydro-1-[7-(β-D-threo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-threo-hexitol

  • Molecular FormulaC36H36O17
  • Average mass740.661 Da
  • Monoisotopic mass740.195251 Da
  • ChemSpider ID24843357

  • 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-[7-(β-D-threo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-(β-D-threo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-(β-D-thréo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yl]-2-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[7-(β-D-threo-hexopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, (1S)- [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: 1061.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.8±3.0 kJ/mol
Flash Point: 333.2±27.8 °C
Index of Refraction: 1.761
Molar Refractivity: 177.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.17
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 283 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 114.7±5.0 dyne/cm
Molar Volume: 429.8±5.0 cm3

Click to predict properties on the Chemicalize site


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