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

• ChemBase ID: 199499
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H23NO6/c1-11-13(3)28-18-10-19-16(9-15(11)18)12(2)14(22(27)29-19)6-7-20(24)23-8-4-5-17(23)21(25)26/h9-10,17H,4-8H2,1-3H3,(H,25,26)/t17-/m0/s1
• InChIKey: UYXRPVYJRIEHMN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255409
• PubChem CID: 6353702

CALCULATED PROPERTIES

• Acid pKa: 3.4078703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5753545
• LogD (pH = 7.4): -0.74547386
• Log P: 2.655453
• Molar Refractivity: 105.0736 cm^3
• Polarizability: 41.19083 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