ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol | C32H30O14

(1S)-1,5-Anhydro-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol

  • Molecular FormulaC32H30O14
  • Average mass638.572 Da
  • Monoisotopic mass638.163574 Da
  • ChemSpider ID9414152

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-7-{[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}-2-(4-hydroxyphényl)-4-oxo-4H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[5-hydroxy-7-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]
O-trans-sinapoylisovitexin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 882.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.3±3.0 kJ/mol
Flash Point: 284.9±27.8 °C
Index of Refraction: 1.703
Molar Refractivity: 159.2±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 66.67
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 222 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 410.8±3.0 cm3

Click to predict properties on the Chemicalize site


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