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

• ChemBase ID: 202179
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-15-7-6-14(22)8-17(15)27-20(26)16(11)9-18(23)21-10-12-2-4-13(5-3-12)19(24)25/h6-8,12-13,22H,2-5,9-10H2,1H3,(H,21,23)(H,24,25)/t12?,13-
• InChIKey: HYVLYSMWAYMBEH-SBBUAOTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258089
• PubChem CID: 6051496

CALCULATED PROPERTIES

• Acid pKa: 4.468724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9821577
• LogD (pH = 7.4): -0.9351724
• Log P: 2.0528276
• Molar Refractivity: 97.1388 cm^3
• Polarizability: 37.61646 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