ChemSpider 2D Image | Butyl 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-threo-hexopyranosiduronate | C25H26O13

Butyl 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-threo-hexopyranosiduronate

  • Molecular FormulaC25H26O13
  • Average mass534.466 Da
  • Monoisotopic mass534.137329 Da
  • ChemSpider ID24843599

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 3-[(6-butyl-β-D-threo-hexopyranuronosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- [ACD/Index Name]
Butyl 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-threo-hexopyranosiduronate [ACD/IUPAC Name]
Butyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-β-D-threo-hexopyranosiduronat [German] [ACD/IUPAC Name]
PARTHENOSIN

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

Density: 1.7±0.1 g/cm3
Boiling Point: 835.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 282.8±27.8 °C
Index of Refraction: 1.717
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.24
ACD/KOC (pH 5.5): 181.42
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.43
Polar Surface Area: 213 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 103.5±5.0 dyne/cm
Molar Volume: 317.0±5.0 cm3

Click to predict properties on the Chemicalize site


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