ChemSpider 2D Image | (2S)-5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-4H-chromen-4-one | C25H22O9

(2S)-5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC25H22O9
  • Average mass466.437 Da
  • Monoisotopic mass466.126373 Da
  • ChemSpider ID24846471

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(2S)-5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-4-benzofuranyl]-2,3-dihydro-5,7-dihydroxy-, (2S)- [ACD/Index Name]
Neosilyhermin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 257.4±26.4 °C
Index of Refraction: 1.695
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.96
ACD/KOC (pH 5.5): 894.19
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 36.02
ACD/KOC (pH 7.4): 342.81
Polar Surface Area: 146 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 308.6±3.0 cm3

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