ChemSpider 2D Image | Silymarin | C25H22O10

Silymarin

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID23089618

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2R,3S)-3,5,7-Trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R,3S)-3,5,7-Trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R,3S)-3,5,7-Trihydroxy-2-[(2R)-2-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[(2R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3S)- [ACD/Index Name]
Silymarin [Wiki]
MFCD01776359 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 793.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.0±3.0 kJ/mol
Flash Point: 274.5±26.4 °C
Index of Refraction: 1.684
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.31
ACD/KOC (pH 5.5): 424.98
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 10.81
ACD/KOC (pH 7.4): 137.91
Polar Surface Area: 155 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 315.9±3.0 cm3

Click to predict properties on the Chemicalize site


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