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

• ChemBase ID: 205052
• Molecular Formular: C20H22ClNO6
• Molecular Mass: 407.84478
• Monoisotopic Mass: 407.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H22ClNO6/c1-10-13-6-15(21)16(23)8-17(13)28-20(27)14(10)7-18(24)22-9-11-2-4-12(5-3-11)19(25)26/h6,8,11-12,23H,2-5,7,9H2,1H3,(H,22,24)(H,25,26)/t11-,12-
• InChIKey: RQVGNTTVCVTBNI-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260962
• PubChem CID: 5928418

CALCULATED PROPERTIES

• Acid pKa: 4.4611845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.512302
• LogD (pH = 7.4): -1.3439605
• Log P: 2.6568723
• Molar Refractivity: 101.9436 cm^3
• Polarizability: 39.557335 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