8-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 118985
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1(=O)n(c2c(c(c1)OC)cccc2OC[C@H](C(O)(C)C)O)C
• Canonical SMILES: COc1cc(=O)n(c2c1cccc2OC[C@H](C(O)(C)C)O)C
• InChI: InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
• InChIKey: IUPYLWAXGAJZQC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-1-methylquinolin-2-one
• Synonyms: (R)-8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2(1H)-one

Database IDs

• PubChem SID: 162107226
• PubChem CID: 673470

CALCULATED PROPERTIES

• Acid pKa: 13.196501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.03953235
• LogD (pH = 7.4): 0.03953168
• Log P: 0.039532375
• Molar Refractivity: 82.8136 cm^3
• Polarizability: 31.67697 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds