6-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 206522
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-11-8-14(21)18-12(2)13(19(25)26-15(18)9-11)10-16(22)20-7-5-3-4-6-17(23)24/h8-9,21H,3-7,10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: WHCQSOWJJSADFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164262432
• PubChem CID: 5862912

CALCULATED PROPERTIES

• Acid pKa: 4.5323524
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1084465
• LogD (pH = 7.4): -0.8485707
• Log P: 2.1220157
• Molar Refractivity: 94.9361 cm^3
• Polarizability: 36.42834 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds