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

• ChemBase ID: 205094
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-2-3-16-10-21(25)29-19-11-17(8-9-18(16)19)28-13-20(24)23-12-14-4-6-15(7-5-14)22(26)27/h8-11,14-15H,2-7,12-13H2,1H3,(H,23,24)(H,26,27)/t14-,15-
• InChIKey: HVHOUBUTSQGNJT-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261004
• PubChem CID: 1771894

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8493464
• LogD (pH = 7.4): 0.10493532
• Log P: 3.0459647
• Molar Refractivity: 106.2842 cm^3
• Polarizability: 41.3502 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds