ChemSpider 2D Image | (-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol | C27H26O11

(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol

  • Molecular FormulaC27H26O11
  • Average mass526.489 Da
  • Monoisotopic mass526.147522 Da
  • ChemSpider ID10184263
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol
2-(4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-méthoxyphényl)-2-propanyl]oxy}-3,5-diméthoxyphényl)-5,7-dihydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-[4-[[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]oxy]-3,5-dimethoxyphenyl]- [ACD/Index Name]
2-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
tricin 4'-O-(threo-β-guaiacylglyceryl) ether

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

Density: 1.5±0.1 g/cm3
Boiling Point: 843.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.4±3.0 kJ/mol
Flash Point: 284.0±27.8 °C
Index of Refraction: 1.662
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 27.73
ACD/KOC (pH 5.5): 360.02
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 23.62
Polar Surface Area: 164 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 360.4±3.0 cm3

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