ChemSpider 2D Image | 2''-O-(6-sinapoylglucosyl)isovitexin | C38H40O19

2''-O-(6-sinapoylglucosyl)isovitexin

  • Molecular FormulaC38H40O19
  • Average mass800.713 Da
  • Monoisotopic mass800.216370 Da
  • ChemSpider ID30785636

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 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-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-galactopyranosyl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-β-D-galactopyranosyl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-β-D-galactopyranosyl}-D-glucitol [French] [ACD/IUPAC Name]
2''-O-(6-sinapoylglucosyl)isovitexin
D-Glucitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-2-O-[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-galactopyranosyl]-, (1S)- [ACD/Index Name]
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-D-glucitol

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1105.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 170.2±3.0 kJ/mol
Flash Point: 340.7±27.8 °C
Index of Refraction: 1.736
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 99.81
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 301 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 108.1±5.0 dyne/cm
Molar Volume: 472.6±5.0 cm3

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