5,7-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase ID: 218139
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCCC1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCCC1
• InChI: InChI=1S/C16H17NO5/c1-9-11(8-14(20)17-4-2-3-5-17)16(21)22-13-7-10(18)6-12(19)15(9)13/h6-7,18-19H,2-5,8H2,1H3
• InChIKey: GMHVKGLYDXDYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]chromen-2-one

Database IDs

• PubChem SID: 164274049
• PubChem CID: 16408117

CALCULATED PROPERTIES

• Acid pKa: 7.3986764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0362924
• LogD (pH = 7.4): 0.7335612
• Log P: 1.041708
• Molar Refractivity: 79.5725 cm^3
• Polarizability: 30.334515 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds