ChemSpider 2D Image | Methyl 3-[6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate | C28H29NO8

Methyl 3-[6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

  • Molecular FormulaC28H29NO8
  • Average mass507.532 Da
  • Monoisotopic mass507.189331 Da
  • ChemSpider ID58174417

More details:

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

1,4-Benzodioxin-6-propanoic acid, β-[6-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3-hydroxy-4-oxo-4H-pyran-2-yl]-2,3-dihydro-8-methoxy-, methyl ester [ACD/Index Name]
3-[6-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-3-hydroxy-4-oxo-4H-pyran-2-yl]-3-(8-méthoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate [ACD/IUPAC Name]
Methyl-3-[6-(3,4-dihydro-2(1H)-isochinolinylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 9.85
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 26.50
ACD/KOC (pH 7.4): 220.01
Polar Surface Area: 104 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 377.5±3.0 cm3

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