ChemSpider 2D Image | (1R,2S,3S,4S,6S)-4-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-hydroxy-6-methyl-1,3-cyclohexanediyl diacetate | C26H26O11

(1R,2S,3S,4S,6S)-4-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-hydroxy-6-methyl-1,3-cyclohexanediyl diacetate

  • Molecular FormulaC26H26O11
  • Average mass514.478 Da
  • Monoisotopic mass514.147522 Da
  • ChemSpider ID58133217

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3S,4S,6S)-4-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-hydroxy-6-methyl-1,3-cyclohexandiyl-diacetat [German] [ACD/IUPAC Name]
(1R,2S,3S,4S,6S)-4-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-hydroxy-6-methyl-1,3-cyclohexanediyl diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[[(1S,2S,3S,4R,5S)-2,4-bis(acetyloxy)-3-hydroxy-5-methylcyclohexyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
Diacétate de (1R,2S,3S,4S,6S)-4-{[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yl]oxy}-2-hydroxy-6-méthyl-1,3-cyclohexanediyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 749.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 252.8±26.4 °C
Index of Refraction: 1.660
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 70.25
ACD/KOC (pH 5.5): 684.83
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 27.41
Polar Surface Area: 169 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 338.7±5.0 cm3

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