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

• ChemBase ID: 197155
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCCCCCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C20H25NO6/c1-12-13(2)20(25)27-19-14(3)16(9-8-15(12)19)26-11-17(22)21-10-6-4-5-7-18(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: GHTHWEHZNXQSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253065
• PubChem CID: 1750521

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4640522
• LogD (pH = 7.4): -0.28789315
• Log P: 2.621566
• Molar Refractivity: 99.2366 cm^3
• Polarizability: 38.328625 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