6-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 201740
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCCCCC(=O)O)C)C)C
• Canonical SMILES: CC(C(=O)NCCCCCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H27NO6/c1-12-13(2)21(26)28-19-14(3)17(10-9-16(12)19)27-15(4)20(25)22-11-7-5-6-8-18(23)24/h9-10,15H,5-8,11H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: OOVGZGABOJYMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164257650
• PubChem CID: 3269378

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8787622
• LogD (pH = 7.4): 0.16200688
• Log P: 3.1903305
• Molar Refractivity: 103.7305 cm^3
• Polarizability: 40.161476 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds