5-[2-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187693
• Molecular Formular: C25H28INO8
• Molecular Mass: 597.39619
• Monoisotopic Mass: 597.08596486
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)C(=O)CC1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1c(O)c(OC)c3c(c1OC)cco3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H27NO8.HI/c1-26(2)8-6-13-10-17-23(34-12-33-17)24(30-4)18(13)15(26)11-16(27)19-20(28)25(31-5)22-14(7-9-32-22)21(19)29-3;/h7,9-10,15H,6,8,11-12H2,1-5H3;1H
• InChIKey: VNGBCSXBUVHEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[2-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243603
• PubChem CID: 44658079

CALCULATED PROPERTIES

• Acid pKa: 9.555496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0154258
• LogD (pH = 7.4): -0.64414823
• Log P: -1.0230256
• Molar Refractivity: 134.0737 cm^3
• Polarizability: 48.561607 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds