2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 201391
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H25NO6/c1-4-5-6-15(19(24)25)21-17(23)10-8-14-11(2)13-7-9-16(22)12(3)18(13)27-20(14)26/h7,9,15,22H,4-6,8,10H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: AYHYDNHNIAEVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164257301
• PubChem CID: 5789791

CALCULATED PROPERTIES

• Acid pKa: 3.6787307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3120124
• LogD (pH = 7.4): -0.24229836
• Log P: 3.1321971
• Molar Refractivity: 99.1006 cm^3
• Polarizability: 38.259907 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds