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ChemSpider 2D Image | (2R,3R)-3,5,7-Trihydroxy-2-{3-(4-hydroxy-3-methoxyphenyl)-2-[hydroxy(~3~H_1_)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}-2,3-dihydro-4H-chromen-4-one | C25H21TO10

(2R,3R)-3,5,7-Trihydroxy-2-{3-(4-hydroxy-3-methoxyphenyl)-2-[hydroxy(3H1)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC25H21TO10
  • Average mass484.444 Da
  • Monoisotopic mass484.129517 Da
  • ChemSpider ID10166975
  • defined stereocentres - 2 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:



Featured data source



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

(2R,3R)-3,5,7-Trihydroxy-2-{3-(4-hydroxy-3-methoxyphenyl)-2-[hydroxy(3H1)methyl]-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-{3-(4-hydroxy-3-methoxyphenyl)-2-[hydroxy(3H1)methyl]-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-{3-(4-hydroxy-3-méthoxyphényl)-2-[hydroxy(3H1)méthyl]-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-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl-t)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- [ACD/Index Name]
tritium-labelled silybin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
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:
Molar Refractivity:
#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): 2.26
ACD/BCF (pH 5.5): 30.56
ACD/KOC (pH 5.5): 399.50
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 9.91
ACD/KOC (pH 7.4): 129.64
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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