ChemSpider 2D Image | (3S)-6-Methoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-[(3,4,5-trimethoxybenzyl)oxy]-2-benzofuran-1(3H)-one | C31H33NO10

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

  • Molecular FormulaC31H33NO10
  • Average mass579.594 Da
  • Monoisotopic mass579.210449 Da
  • ChemSpider ID9608043

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-6-Methoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl]-7-[(3,4,5-trimethoxybenzyl)oxy]-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-6-Méthoxy-3-[(5R)-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl]-7-[(3,4,5-triméthoxybenzyl)oxy]-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(3S)-6-Methoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-[(3,4,5-trimethoxybenzyl)oxy]-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 6-methoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-7-[(3,4,5-trimethoxyphenyl)methoxy]-, (3S)- [ACD/Index Name]
(S)-6-Methoxy-3-((R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-7-(3,4,5-trimethoxy-benzyloxy)-3H-isobenzofuran-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373156/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.1±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 151.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 36.26
ACD/KOC (pH 5.5): 257.47
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 248.42
ACD/KOC (pH 7.4): 1763.83
Polar Surface Area: 103 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 442.9±3.0 cm3

Click to predict properties on the Chemicalize site


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