6-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 199130
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-11-13-7-8-15(21)12(2)18(13)26-19(25)14(11)10-16(22)20-9-5-3-4-6-17(23)24/h7-8,21H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: SZFVOYUIBASGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255040
• PubChem CID: 5868381

CALCULATED PROPERTIES

• Acid pKa: 4.5325847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1105769
• LogD (pH = 7.4): -0.7221302
• Log P: 2.1220157
• Molar Refractivity: 94.9361 cm^3
• Polarizability: 36.428265 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