8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H,8H-furo[2,3-b]quinolin-7-ol

• ChemBase ID: 191807
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: c12nc3c(c(c1CCC(C2(CCC(O)(C)C)OC)O)OC)cco3
• Canonical SMILES: COC1(CCC(O)(C)C)C(O)CCc2c1nc1occc1c2OC
• InChI: InChI=1S/C18H25NO5/c1-17(2,21)8-9-18(23-4)13(20)6-5-11-14(22-3)12-7-10-24-16(12)19-15(11)18/h7,10,13,20-21H,5-6,8-9H2,1-4H3
• InChIKey: KHGNFPUMBJSZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H,8H-furo[2,3-b]quinolin-7-ol
• IUPAC Traditional name: 8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H-furo[2,3-b]quinolin-7-ol

Database IDs

• PubChem SID: 164247717
• PubChem CID: 644731

CALCULATED PROPERTIES

• Acid pKa: 13.723141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8081428
• LogD (pH = 7.4): 1.8081446
• Log P: 1.8081447
• Molar Refractivity: 88.6453 cm^3
• Polarizability: 35.226833 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds