4-{[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 201536
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)/t12?,13-
• InChIKey: AAGZXUAWWBZQIW-SBBUAOTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257446
• PubChem CID: 6067540

CALCULATED PROPERTIES

• Acid pKa: 4.4688635
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1015108
• LogD (pH = 7.4): -0.7257251
• Log P: 2.1706984
• Molar Refractivity: 97.8229 cm^3
• Polarizability: 37.544285 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds