(1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 206365
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C22H27NO6/c1-3-15-10-20(25)29-18-9-13(2)8-17(21(15)18)28-12-19(24)23-11-14-4-6-16(7-5-14)22(26)27/h8-10,14,16H,3-7,11-12H2,1-2H3,(H,23,24)(H,26,27)/t14-,16-
• InChIKey: AIKXQDGJPPLSHC-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164262275
• PubChem CID: 1807549

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9181991
• LogD (pH = 7.4): 0.17378804
• Log P: 3.1148176
• Molar Refractivity: 106.7244 cm^3
• Polarizability: 41.277714 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds