ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}-D-glucitol | C36H36O17

(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}-D-glucitol

  • Molecular FormulaC36H36O17
  • Average mass740.661 Da
  • Monoisotopic mass740.195251 Da
  • ChemSpider ID59696236
  • 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-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}-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-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}-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-hydroxyphényl)-2-propenoyl]-β-D-glucopyranosyl}-D-glucitol [French] [ACD/IUPAC Name]
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-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-, (1S)- [ACD/Index Name]
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
220948-76-5 [RN]
Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside)

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1086.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.0±3.0 kJ/mol
Flash Point: 341.2±27.8 °C
Index of Refraction: 1.761
Molar Refractivity: 177.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 67.86
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 283 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 114.7±5.0 dyne/cm
Molar Volume: 429.8±5.0 cm3

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