(1r,4r)-4-{[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207226
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO7/c1-12-16(10-19(24)23-11-13-4-6-14(7-5-13)21(25)26)22(27)30-18-9-15(28-2)8-17(29-3)20(12)18/h8-9,13-14H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t13-,14-
• InChIKey: XWXNYMBCNPXKCH-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263136
• PubChem CID: 1778411

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9727088
• LogD (pH = 7.4): -0.7928742
• Log P: 2.0410502
• Molar Refractivity: 108.0843 cm^3
• Polarizability: 42.06312 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds