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

• ChemBase ID: 206900
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H21NO6/c21-17(20-10-12-1-3-14(4-2-12)19(23)24)11-25-15-7-5-13-6-8-18(22)26-16(13)9-15/h5-9,12,14H,1-4,10-11H2,(H,20,21)(H,23,24)/t12-,14-
• InChIKey: YHVHPRMGHULEPG-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262810
• PubChem CID: 1777523

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66081446
• LogD (pH = 7.4): -1.0835966
• Log P: 1.8574328
• Molar Refractivity: 92.8002 cm^3
• Polarizability: 35.8553 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