(2S)-1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 198508
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C18H19NO6/c1-9-11-5-6-14(20)10(2)16(11)25-18(24)12(9)8-15(21)19-7-3-4-13(19)17(22)23/h5-6,13,20H,3-4,7-8H2,1-2H3,(H,22,23)/t13-/m0/s1
• InChIKey: QXXBZHVEJDLPFM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164254418
• PubChem CID: 6545433

CALCULATED PROPERTIES

• Acid pKa: 3.3728187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56574094
• LogD (pH = 7.4): -1.922765
• Log P: 1.5486343
• Molar Refractivity: 88.4627 cm^3
• Polarizability: 33.88569 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds