1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187653
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(O)c(OC)c3c(c2OC)cco3)C)cc2c1OCO2
• InChI: InChI=1S/C24H25NO8/c1-25-7-5-12-9-16-22(33-11-32-16)23(29-3)17(12)14(25)10-15(26)18-19(27)24(30-4)21-13(6-8-31-21)20(18)28-2/h6,8-9,14,27H,5,7,10-11H2,1-4H3
• InChIKey: MUDSTJXEMMTBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164243563
• PubChem CID: 3729160

CALCULATED PROPERTIES

• Acid pKa: 6.308499
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2685683
• LogD (pH = 7.4): 3.1024406
• Log P: 3.139311
• Molar Refractivity: 118.1601 cm^3
• Polarizability: 46.790382 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds