ChemSpider 2D Image | Silybin | C25H22O10

Silybin

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID23089617

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxyméthyl)phényl]-2-(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,3R)-2,3-dihydro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- [ACD/Index Name]
Silybin
MFCD00872186 [MDL number]
Silymarin [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 838.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.7±3.0 kJ/mol
Flash Point: 290.4±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.56
ACD/KOC (pH 5.5): 211.48
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 68.64
Polar Surface Area: 166 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 305.8±3.0 cm3

Click to predict properties on the Chemicalize site


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