1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

• ChemBase ID: 210903
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c12nc3c(c(c1ccc(c2OC)OCC(OC(=O)C)C(O)(C)C)OC)cco3
• Canonical SMILES: COc1c(OCC(C(O)(C)C)OC(=O)C)ccc2c1nc1occc1c2OC
• InChI: InChI=1S/C20H23NO7/c1-11(22)28-15(20(2,3)23)10-27-14-7-6-12-16(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-9,15,23H,10H2,1-5H3
• InChIKey: OIBYSERMZSUBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate
• IUPAC Traditional name: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

Database IDs

• PubChem SID: 164266813
• PubChem CID: 4837167

CALCULATED PROPERTIES

• Acid pKa: 14.227497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0022368
• LogD (pH = 7.4): 2.0023112
• Log P: 2.0023122
• Molar Refractivity: 98.6259 cm^3
• Polarizability: 40.670578 Å^3
• Polar Surface Area: 100.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds