ChemSpider 2D Image | (1S)-1-[2-(4-Acetoxy-3-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-1,5-anhydro-2-O-beta-D-glucopyranosyl-D-xylitol | C29H32O16

(1S)-1-[2-(4-Acetoxy-3-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-1,5-anhydro-2-O-β-D-glucopyranosyl-D-xylitol

  • Molecular FormulaC29H32O16
  • Average mass636.555 Da
  • Monoisotopic mass636.169006 Da
  • ChemSpider ID115269583

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S)-1-[2-(4-Acetoxy-3-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-1,5-anhydro-2-O-β-D-glucopyranosyl-D-xylitol [German] [ACD/IUPAC Name]
(1S)-1-[2-(4-Acetoxy-3-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-1,5-anhydro-2-O-β-D-glucopyranosyl-D-xylitol [ACD/IUPAC Name]
(1S)-1-[2-(4-Acétoxy-3-méthoxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-8-yl]-1,5-anhydro-2-O-β-D-glucopyranosyl-D-xylitol [French] [ACD/IUPAC Name]
D-Xylitol, 1-C-[2-[4-(acetyloxy)-3-methoxyphenyl]-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-1,5-anhydro-2-O-β-D-glucopyranosyl-, (1S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 890.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 290.2±27.8 °C
Index of Refraction: 1.713
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.14
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 104.2±5.0 dyne/cm
Molar Volume: 373.6±5.0 cm3

Click to predict properties on the Chemicalize site


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