ChemSpider 2D Image | 2-({(2S)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-8-yl}methyl)-5-methyl-4-hexenoic acid | C37H34O11

2-({(2S)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-8-yl}methyl)-5-methyl-4-hexenoic acid

  • Molecular FormulaC37H34O11
  • Average mass654.659 Da
  • Monoisotopic mass654.210083 Da
  • ChemSpider ID424906

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-({(2S)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-8-yl}methyl)-5-methyl-4-hexenoic acid [ACD/IUPAC Name]
2-({(2S)-2-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-8-yl}methyl)-5-methyl-4-hexensäure [German] [ACD/IUPAC Name]
2H-1-Benzopyran-8-propanoic acid, 2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5-benzofuranyl]-3,4-dihydro-5,7-dihydroxy-α-(3-methyl-2-buten-1-yl)-4-oxo-, (2S)- [ACD/Index Name]
Acide 2-({(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphényl)-6-hydroxy-2-(4-hydroxyphényl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromén-8-yl}méthyl)-5-méthyl-4-hexénoïque [French] [ACD/IUPAC Name]
Sophoraflavanone I
YS10

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

AIDS106260 [DBID]
AIDS-106260 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 276.0±27.8 °C
Index of Refraction: 1.699
Molar Refractivity: 172.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 713.66
ACD/KOC (pH 5.5): 1768.96
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 13.37
Polar Surface Area: 194 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 74.7±3.0 dyne/cm
Molar Volume: 447.3±3.0 cm3

Click to predict properties on the Chemicalize site


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