1-tert-butyl 2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 184285
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: C(=O)(N1[C@@H](C(=O)Oc2cc3c(c(=O)cc(o3)c3ccccc3)c(c2)O)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OC(C)(C)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H25NO7/c1-25(2,3)33-24(30)26-11-7-10-17(26)23(29)31-16-12-18(27)22-19(28)14-20(32-21(22)13-16)15-8-5-4-6-9-15/h4-6,8-9,12-14,17,27H,7,10-11H2,1-3H3/t17-/m1/s1
• InChIKey: SMNNXDVKUWPFIR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164240195
• PubChem CID: 5449796

CALCULATED PROPERTIES

• Acid pKa: 8.119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.329444
• LogD (pH = 7.4): 4.255255
• Log P: 4.330478
• Molar Refractivity: 120.5002 cm^3
• Polarizability: 46.247795 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds