ChemSpider 2D Image | 3-({(2S,3R,4R,5S)-4-Acetyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tetrahydro-2-furanyl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one (non-preferred name) | C24H22O14

3-({(2S,3R,4R,5S)-4-Acetyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tetrahydro-2-furanyl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one (non-preferred name)

  • Molecular FormulaC24H22O14
  • Average mass534.423 Da
  • Monoisotopic mass534.100952 Da
  • ChemSpider ID24720583

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

3-({(2S,3R,4R,5S)-4-Acetyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tetrahydro-2-furanyl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-on (non-preferred name) [German] [ACD/IUPAC Name]
3-({(2S,3R,4R,5S)-4-Acetyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tetrahydro-2-furanyl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one (non-preferred name) [ACD/IUPAC Name]
3-({(2S,3R,4R,5S)-4-Acétyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tétrahydro-2-furanyl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphényl)-4H-chromén-4-one (non-preferred name) [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[(3-C-acetyl-7-deoxy-β-D-galacto-heptofuranosyl-6-ulose)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 980.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.7±3.0 kJ/mol
Flash Point: 334.3±27.8 °C
Index of Refraction: 1.773
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 55.50
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 241 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 127.8±5.0 dyne/cm
Molar Volume: 288.3±5.0 cm3

Click to predict properties on the Chemicalize site


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