(2S)-1-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 198549
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-31-21(18)12-22(16)32-25(30)17(14)11-23(27)26-9-5-8-20(26)24(28)29/h2-4,6-7,10,12-13,20H,5,8-9,11H2,1H3,(H,28,29)/t20-/m0/s1
• InChIKey: FRHOQHQUNDVMPA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164254459
• PubChem CID: 6353664

CALCULATED PROPERTIES

• Acid pKa: 3.3727446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0315104
• LogD (pH = 7.4): -0.26451868
• Log P: 3.145127
• Molar Refractivity: 115.4179 cm^3
• Polarizability: 46.7436 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds