ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-D-threo-hexitol | C31H28O14

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

  • Molecular FormulaC31H28O14
  • Average mass624.546 Da
  • Monoisotopic mass624.147888 Da
  • ChemSpider ID24843552

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-D-threo-hexitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-D-threo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-8-yl]-2-O-[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,5-anhydro-1-C-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-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: 933.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.3±3.0 kJ/mol
Flash Point: 304.8±27.8 °C
Index of Refraction: 1.768
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 24.69
ACD/KOC (pH 5.5): 312.02
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.57
Polar Surface Area: 233 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 112.9±5.0 dyne/cm
Molar Volume: 364.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement