ChemSpider 2D Image | 2''-O-(4-sinapoylarabinosyl)isoscoparin | C38H40O19

2''-O-(4-sinapoylarabinosyl)isoscoparin

  • Molecular FormulaC38H40O19
  • Average mass800.713 Da
  • Monoisotopic mass800.216370 Da
  • ChemSpider ID30785631
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

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

      A trihydroxyflavone that is the 4'''-<element>O</element>-sinapoyl derivative of isoscoparin 2''-<element>O</element>-arabinoside. ChEBI CHEBI:75395

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1070.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.4±3.0 kJ/mol
Flash Point: 329.7±27.8 °C
Index of Refraction: 1.721
Molar Refractivity: 190.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 61.85
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 290 Å2
Polarizability: 75.3±0.5 10-24cm3
Surface Tension: 102.3±5.0 dyne/cm
Molar Volume: 480.2±5.0 cm3

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