ChemSpider 2D Image | Methyl 3-{6-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate | C29H33NO10

Methyl 3-{6-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

  • Molecular FormulaC29H33NO10
  • Average mass555.573 Da
  • Monoisotopic mass555.210449 Da
  • ChemSpider ID44205960

More details:

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

3-{6-[(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)méthyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}-3-(4-hydroxy-3,5-diméthoxyphényl)propanoate de méthyle [French] [ACD/IUPAC Name]
4H-Pyran-2-propanoic acid, 6-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)methyl]-3-hydroxy-β-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-, methyl ester [ACD/Index Name]
Methyl 3-{6-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate [ACD/IUPAC Name]
Methyl-3-{6-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl}-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
methyl 3-(6-((6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 735.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.8±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 143.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 13.64
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 174.20
Polar Surface Area: 133 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 419.0±3.0 cm3

Click to predict properties on the Chemicalize site


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