6-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 221089
• Molecular Formular: C19H25NO7
• Molecular Mass: 379.4043
• Monoisotopic Mass: 379.16310215
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCCCCC(=O)O)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H25NO7/c1-19(2)10-14(22)18-13(21)8-12(9-15(18)27-19)26-11-16(23)20-7-5-3-4-6-17(24)25/h8-9,21H,3-7,10-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: VUMIGRYNKHRWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164276999
• PubChem CID: 42507214

CALCULATED PROPERTIES

• Acid pKa: 4.3719573
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.8274582
• LogD (pH = 7.4): -0.925905
• Log P: 1.9849902
• Molar Refractivity: 96.1099 cm^3
• Polarizability: 37.38826 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds