6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 198874
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCCCCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C21H27NO6/c1-12-10-16(19-13(2)14(3)21(26)28-17(19)11-12)27-15(4)20(25)22-9-7-5-6-8-18(23)24/h10-11,15H,5-9H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: PDSVDASCOOWDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164254784
• PubChem CID: 3612560

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: 40.16154 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