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

• ChemBase ID: 206034
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C23H29NO6/c1-3-4-17-11-21(26)30-19-10-14(2)9-18(22(17)19)29-13-20(25)24-12-15-5-7-16(8-6-15)23(27)28/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,24,25)(H,27,28)/t15-,16-
• InChIKey: HHKTXOYKEWXTQP-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261944
• PubChem CID: 1806540

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3627677
• LogD (pH = 7.4): 0.6183567
• Log P: 3.5593863
• Molar Refractivity: 111.3254 cm^3
• Polarizability: 43.111584 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