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

• ChemBase ID: 205075
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H29NO6/c1-17-22-12-11-21(14-24(22)34-27(32)23(17)13-18-5-3-2-4-6-18)33-16-25(29)28-15-19-7-9-20(10-8-19)26(30)31/h2-6,11-12,14,19-20H,7-10,13,15-16H2,1H3,(H,28,29)(H,30,31)/t19-,20-
• InChIKey: SKUGZRGAYUSNFO-MXVIHJGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260985
• PubChem CID: 1771833

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.934132
• LogD (pH = 7.4): 1.1897211
• Log P: 4.1307507
• Molar Refractivity: 126.1353 cm^3
• Polarizability: 49.069736 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