(2S)-1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 200013
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H23NO6/c1-10-13(4)28-19-12(3)20-15(8-14(10)19)11(2)16(22(27)29-20)9-18(24)23-7-5-6-17(23)21(25)26/h8,17H,5-7,9H2,1-4H3,(H,25,26)/t17-/m0/s1
• InChIKey: FWXSKCFYMFTWNC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255923
• PubChem CID: 6353741

CALCULATED PROPERTIES

• Acid pKa: 3.3945365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63150376
• LogD (pH = 7.4): -0.67998564
• Log P: 2.7243056
• Molar Refractivity: 105.5138 cm^3
• Polarizability: 41.116936 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