8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 204439
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1(=O)cc(c2c(n1C)c(OCC(C(O)(C)C)O)ccc2)O
• Canonical SMILES: OC(C(O)(C)C)COc1cccc2c1n(C)c(=O)cc2O
• InChI: InChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3
• InChIKey: SIUJYZAVXLAJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methylquinolin-2-one

Database IDs

• PubChem SID: 164260349
• PubChem CID: 54697695

CALCULATED PROPERTIES

• Acid pKa: 7.099419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.084067576
• LogD (pH = 7.4): -0.5488345
• Log P: -0.07329501
• Molar Refractivity: 78.0624 cm^3
• Polarizability: 29.774353 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds