ChemSpider 2D Image | 5,7-Dihydroxy-2-[(2S,3S)-3-{4-hydroxy-3-[(1Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propen-2-yl]-5-methoxyphenyl}-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one | C35H30O12

5,7-Dihydroxy-2-[(2S,3S)-3-{4-hydroxy-3-[(1Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propen-2-yl]-5-methoxyphenyl}-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one

  • Molecular FormulaC35H30O12
  • Average mass642.606 Da
  • Monoisotopic mass642.173706 Da
  • ChemSpider ID4943162

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 2-[(2S,3S)-2,3-dihydro-3-[4-hydroxy-3-[(Z)-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethenyl]-5-methoxyphenyl]-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-5,7-dihydroxy- [ACD/Index Name]
5,7-Dihydroxy-2-[(2S,3S)-3-{4-hydroxy-3-[(1Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propen-2-yl]-5-methoxyphenyl}-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-[(2S,3S)-3-{4-hydroxy-3-[(1Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propen-2-yl]-5-methoxyphenyl}-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-[(2S,3S)-3-{4-hydroxy-3-[(1Z)-3-hydroxy-1-(4-hydroxy-3-méthoxyphényl)-1-propén-2-yl]-5-méthoxyphényl}-2-(hydroxyméthyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2α,3β(Z))-(+)-2-(2,3-Dihydro-3-(4-hydroxy-3-(2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethenyl)-5-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-5,7-dihydroxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-(2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethenyl)-5-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-5,7-dihydroxy-, (2α,3β(Z))-(+)-
71392-06-8 [RN]
Hydnowightin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 900.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.2±3.0 kJ/mol
Flash Point: 289.3±27.8 °C
Index of Refraction: 1.707
Molar Refractivity: 168.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 342.53
ACD/KOC (pH 5.5): 2180.64
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 23.41
ACD/KOC (pH 7.4): 149.06
Polar Surface Area: 185 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 433.2±3.0 cm3

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