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

• ChemBase ID: 204821
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(28-3)20-13(2)16(22(27)29-18(20)9-12)10-19(24)23-11-14-4-6-15(7-5-14)21(25)26/h8-9,14-15H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t14-,15-
• InChIKey: YQLALHSFKFCTEI-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260731
• PubChem CID: 1770501

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6438015
• LogD (pH = 7.4): -0.121781535
• Log P: 2.712143
• Molar Refractivity: 106.6623 cm^3
• Polarizability: 41.278027 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds