(2S)-1-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 219235
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C22H23NO6/c1-10-8-16-19(20-18(10)11(2)13(4)28-20)12(3)14(22(27)29-16)9-17(24)23-7-5-6-15(23)21(25)26/h8,15H,5-7,9H2,1-4H3,(H,25,26)/t15-/m0/s1
• InChIKey: VPCJZRISJYJWBC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164275145
• PubChem CID: 16409149

CALCULATED PROPERTIES

• Acid pKa: 4.017387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2315085
• LogD (pH = 7.4): -0.42470738
• Log P: 2.7243056
• Molar Refractivity: 105.5138 cm^3
• Polarizability: 41.11748 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds