ChemSpider 2D Image | 7-O-(6-sinapoylglucosyl)isoscoparin | C39H42O20

7-O-(6-sinapoylglucosyl)isoscoparin

  • Molecular FormulaC39H42O20
  • Average mass830.739 Da
  • Monoisotopic mass830.226929 Da
  • ChemSpider ID30785652
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(1S)-1,5-Anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
7-O-(6-sinapoylglucosyl)isoscoparin
D-Glucitol, 1,5-anhydro-1-C-[5-hydroxy-7-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-D-glucopyranosyl]oxy]-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]
(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
isoscoparin 7-O-(6''-sinapoyl)glucoside
  • Miscellaneous
    • Chemical Class:

      A <element>C</element>-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. ChEBI CHEBI:75520

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1068.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.1±3.0 kJ/mol
Flash Point: 326.0±27.8 °C
Index of Refraction: 1.689
Molar Refractivity: 199.8±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.91
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 310 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 523.3±3.0 cm3

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