4-hydroxy-3-[1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 191591
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(C1(OC(C(CC1)O)(C)C)C)C
• Canonical SMILES: OC1CCC(OC1(C)C)(C)C(c1c(=O)[nH]c2c(c1O)cccc2)C
• InChI: InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)
• InChIKey: FNNBYKQCHDQXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-[1-(5-hydroxy-2,6,6-trimethyloxan-2-yl)ethyl]-1H-quinolin-2-one

Database IDs

• PubChem SID: 164247501
• PubChem CID: 54680116

CALCULATED PROPERTIES

• Acid pKa: 7.396689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0626245
• LogD (pH = 7.4): 1.7660499
• Log P: 2.0680933
• Molar Refractivity: 94.15 cm^3
• Polarizability: 35.76646 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds