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

• ChemBase ID: 199918
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)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)oc(c1C)C
• InChI: InChI=1S/C21H21NO6/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)/t16-/m0/s1
• InChIKey: NITDUPUIOBPNPJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255828
• PubChem CID: 6351414

CALCULATED PROPERTIES

• Acid pKa: 3.3805544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10472299
• LogD (pH = 7.4): -1.1968659
• Log P: 2.2108843
• Molar Refractivity: 100.4726 cm^3
• Polarizability: 39.355488 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds