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-(octyloxy)phenyl]propanoate | C35H45NO8

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

  • Molecular FormulaC35H45NO8
  • Average mass607.734 Da
  • Monoisotopic mass607.314514 Da
  • ChemSpider ID44206537

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-(octyloxy)phényl]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-(octyloxy)phenyl]-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-(octyloxy)phenyl]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-(octyloxy)phenyl]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-(octyloxy)phenyl)propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.2±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: 402.7±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 167.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 2670.47
ACD/KOC (pH 5.5): 3599.13
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 38467.50
ACD/KOC (pH 7.4): 51844.61
Polar Surface Area: 104 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 512.1±3.0 cm3

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