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

• ChemBase ID: 206271
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-11-7-16(23)19-12(2)15(21(27)28-17(19)8-11)9-18(24)22-10-13-3-5-14(6-4-13)20(25)26/h7-8,13-14,23H,3-6,9-10H2,1-2H3,(H,22,24)(H,25,26)/t13-,14-
• InChIKey: VLOGMKZYJPGCIT-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262181
• PubChem CID: 6078025

CALCULATED PROPERTIES

• Acid pKa: 4.4686637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4949415
• LogD (pH = 7.4): -0.45588812
• Log P: 2.566249
• Molar Refractivity: 102.18 cm^3
• Polarizability: 39.375965 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds