ChemSpider 2D Image | (3R)-7-Amino-4,5,6-triethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one | C26H32N2O8

(3R)-7-Amino-4,5,6-triethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one

  • Molecular FormulaC26H32N2O8
  • Average mass500.541 Da
  • Monoisotopic mass500.215851 Da
  • ChemSpider ID8634064

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-7-Amino-4,5,6-triethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl]-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3R)-7-Amino-4,5,6-triéthoxy-3-[(5R)-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl]-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(3R)-7-Amino-4,5,6-triethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 7-amino-4,5,6-triethoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3R)- [ACD/Index Name]
14504-73-5 [RN]
Tritoqualine [INN]
UNII-F4MW5166YH

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.2±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 84.30
ACD/KOC (pH 5.5): 494.45
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 493.31
ACD/KOC (pH 7.4): 2893.56
Polar Surface Area: 111 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 386.0±3.0 cm3

Click to predict properties on the Chemicalize site


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