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

• ChemBase ID: 207201
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO7/c1-12-14(11-17(22)21-8-6-4-5-7-18(23)24)20(25)28-16-10-13(26-2)9-15(27-3)19(12)16/h9-10H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: WHVGPNZIWFNXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263111
• PubChem CID: 1778350

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: 39.116787 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