ChemSpider 2D Image | (3R)-6,7-Dimethoxy-3-[(5S)-6-(~2~H_3_)methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one | C21H18D3NO6

(3R)-6,7-Dimethoxy-3-[(5S)-6-(2H3)methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one

  • Molecular FormulaC21H18D3NO6
  • Average mass386.413 Da
  • Monoisotopic mass386.155731 Da
  • ChemSpider ID48060140

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3R)-6,7-Dimethoxy-3-[(5S)-6-(2H3)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)-6,7-Diméthoxy-3-[(5S)-6-(2H3)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)-6,7-Dimethoxy-3-[(5S)-6-(2H3)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, 6,7-dimethoxy-3-[(5S)-5,6,7,8-tetrahydro-6-(methyl-d3)-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3R)- [ACD/Index Name]
(3R)-6,7-dimethoxy-3-[(5S)-6-(trideuteriomethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
1346598-42-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.7±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 42.56
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 58.18
ACD/KOC (pH 7.4): 605.01
Polar Surface Area: 66 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 286.2±3.0 cm3

Click to predict properties on the Chemicalize site


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