ChemSpider 2D Image | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl (5xi)-6-O-(4-O-acetyl-6-deoxy-L-mannopyranosyl)-L-xylo-hexopyranoside | C29H32O16

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl (5ξ)-6-O-(4-O-acetyl-6-deoxy-L-mannopyranosyl)-L-xylo-hexopyranoside

  • Molecular FormulaC29H32O16
  • Average mass636.555 Da
  • Monoisotopic mass636.169006 Da
  • ChemSpider ID28285666

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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(5ξ)-6-O-(4-O-Acétyl-6-désoxy-L-mannopyranosyl)-L-xylo-hexopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[[(5ξ)-6-O-(4-O-acetyl-6-deoxy-L-mannopyranosyl)-L-xylo-hexopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl (5ξ)-6-O-(4-O-acetyl-6-deoxy-L-mannopyranosyl)-L-xylo-hexopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-(5ξ)-6-O-(4-O-acetyl-6-desoxy-L-mannopyranosyl)-L-xylo-hexopyranosid [German] [ACD/IUPAC Name]
kaempferol 3-O-(4'''-O-acetylrutinoside)

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

Density: 1.7±0.1 g/cm3
Boiling Point: 922.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 300.9±27.8 °C
Index of Refraction: 1.708
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 42.77
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 251 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 101.9±5.0 dyne/cm
Molar Volume: 375.0±5.0 cm3

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