6-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 206101
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H25NO7/c1-12-13-9-16(26-2)17(27-3)11-15(13)28-20(25)14(12)10-18(22)21-8-6-4-5-7-19(23)24/h9,11H,4-8,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: RAKGVXQCIJRQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262011
• PubChem CID: 1806795

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.58621395
• LogD (pH = 7.4): -1.1855568
• Log P: 1.5968171
• Molar Refractivity: 100.8404 cm^3
• Polarizability: 39.116062 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds