ChemSpider 2D Image | Methyl 3-{1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl}-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate | C26H27NO9

Methyl 3-{1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl}-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

  • Molecular FormulaC26H27NO9
  • Average mass497.494 Da
  • Monoisotopic mass497.168579 Da
  • ChemSpider ID35147295

More details:

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

3-{1-[2-(3,4-Dihydroxyphényl)éthyl]-4-hydroxy-6-méthyl-2-oxo-1,2-dihydro-3-pyridinyl}-3-(7-méthoxy-1,3-benzodioxol-5-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinepropanoic acid, 1-[2-(3,4-dihydroxyphenyl)ethyl]-1,2-dihydro-4-hydroxy-β-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl 3-{1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl}-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate [ACD/IUPAC Name]
Methyl-3-{1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl}-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoat [German] [ACD/IUPAC Name]
methyl 3-(1-(3,4-dihydroxyphenethyl)-4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(7-methoxybenzo[d][1,3]dioxol-5-yl)propanoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.8±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 13.10
ACD/KOC (pH 5.5): 163.32
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 135 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 353.9±3.0 cm3

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