(2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 182524
• Molecular Formular: C24H23NO8
• Molecular Mass: 453.44132
• Monoisotopic Mass: 453.1423667
• SMILES: c1(c(c(=O)c2c(o1)c(CN1[C@@H](C(=O)O)CCC1)c(cc2)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C24H23NO8/c1-2-31-24(30)22-21(32-14-7-4-3-5-8-14)19(27)15-10-11-18(26)16(20(15)33-22)13-25-12-6-9-17(25)23(28)29/h3-5,7-8,10-11,17,26H,2,6,9,12-13H2,1H3,(H,28,29)/t17-/m1/s1
• InChIKey: ZJWJQZNEDYLNOO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{[2-(ethoxycarbonyl)-7-hydroxy-4-oxo-3-phenoxychromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164238434
• PubChem CID: 6568811

CALCULATED PROPERTIES

• Acid pKa: 0.5459371
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.07149239
• LogD (pH = 7.4): -1.3133771
• Log P: 0.5897061
• Molar Refractivity: 118.2329 cm^3
• Polarizability: 45.203445 Å^3
• Polar Surface Area: 122.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers Rotamers
• Classification: Rare Derivatives of Natural Compounds