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

• ChemBase ID: 183765
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c2c(c(=O)c(co2)Oc2c(OC)cccc2)ccc1O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2CN1CCC[C@@H]1C(=O)O)O
• InChI: InChI=1S/C22H21NO7/c1-28-17-6-2-3-7-18(17)30-19-12-29-21-13(20(19)25)8-9-16(24)14(21)11-23-10-4-5-15(23)22(26)27/h2-3,6-9,12,15,24H,4-5,10-11H2,1H3,(H,26,27)/t15-/m1/s1
• InChIKey: XPOQYTGPGIRHPZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239675
• PubChem CID: 6571910

CALCULATED PROPERTIES

• Acid pKa: 0.69866073
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.41529974
• LogD (pH = 7.4): -1.814024
• Log P: 0.068588346
• Molar Refractivity: 107.8731 cm^3
• Polarizability: 41.41027 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds