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

• ChemBase ID: 204588
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H27NO6/c1-16-22(32-15-23(28)27-14-17-7-9-19(10-8-17)26(30)31)12-11-20-21(13-24(29)33-25(16)20)18-5-3-2-4-6-18/h2-6,11-13,17,19H,7-10,14-15H2,1H3,(H,27,28)(H,30,31)/t17-,19-
• InChIKey: GSYNRNQTBJWZIV-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260498
• PubChem CID: 1769113

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6074345
• LogD (pH = 7.4): 0.86302334
• Log P: 3.8040528
• Molar Refractivity: 131.3941 cm^3
• Polarizability: 47.150913 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