(1r,4r)-4-{[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 206242
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H25NO6/c1-14-20(11-10-18-17-4-2-3-5-19(17)24(29)31-22(14)18)30-13-21(26)25-12-15-6-8-16(9-7-15)23(27)28/h2-5,10-11,15-16H,6-9,12-13H2,1H3,(H,25,26)(H,27,28)/t15-,16-
• InChIKey: TTXZRTYXXNRVMA-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164262152
• PubChem CID: 1807224

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3162036
• LogD (pH = 7.4): 0.5717926
• Log P: 3.5128222
• Molar Refractivity: 113.2319 cm^3
• Polarizability: 44.961014 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds