4-{[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 198959
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-11-15-7-8-17(23)12(2)19(15)28-21(27)16(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: PZFDIYSDWSIGAU-XPIONCDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164254869
• PubChem CID: 5936113

CALCULATED PROPERTIES

• Acid pKa: 4.468864
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4970719
• LogD (pH = 7.4): -0.32944757
• Log P: 2.566249
• Molar Refractivity: 102.18 cm^3
• Polarizability: 39.37589 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