(1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 206816
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO7/c1-12-15-8-18(28-2)19(29-3)10-17(15)30-22(27)16(12)9-20(24)23-11-13-4-6-14(7-5-13)21(25)26/h8,10,13-14H,4-7,9,11H2,1-3H3,(H,23,24)(H,25,26)/t13-,14-
• InChIKey: BFVQRTZFQMHSTN-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164262726
• PubChem CID: 1777277

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: 42.062393 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