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ChemSpider 2D Image | (2S)-3,5,7-Trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one | C25H22O10

(2S)-3,5,7-Trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID31045084
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2S)-3,5,7-Trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-3,5,7-Trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-3,5,7-Trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-méthoxyphényl)-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-[(2S,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2S)- [ACD/Index Name]
84604-20-6 [RN]
Milk Thistle extract
Silymarin [Wiki]

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

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): 2.26
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: 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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