1-tert-butyl 2-{3-[5-(ethoxycarbonyl)furan-2-yl]-5-hydroxy-4-oxo-4H-chromen-7-yl} pyrrolidine-1,2-dicarboxylate hydrochloride

• ChemBase ID: 184167
• Molecular Formular: C26H28ClNO10
• Molecular Mass: 549.95422
• Monoisotopic Mass: 549.14017378
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)OC(=O)C1N(C(=O)OC(C)(C)C)CCC1)c1oc(cc1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)c(O)cc(c2)OC(=O)C1CCCN1C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C26H27NO10.ClH/c1-5-33-24(31)19-9-8-18(36-19)15-13-34-20-12-14(11-17(28)21(20)22(15)29)35-23(30)16-7-6-10-27(16)25(32)37-26(2,3)4;/h8-9,11-13,16,28H,5-7,10H2,1-4H3;1H
• InChIKey: AMDBXPQXYLDTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{3-[5-(ethoxycarbonyl)furan-2-yl]-5-hydroxy-4-oxo-4H-chromen-7-yl} pyrrolidine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 2-{3-[5-(ethoxycarbonyl)furan-2-yl]-5-hydroxy-4-oxochromen-7-yl} pyrrolidine-1,2-dicarboxylate hydrochloride

Database IDs

• PubChem SID: 164240077
• PubChem CID: 44657453

CALCULATED PROPERTIES

• Acid pKa: 8.051228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.039985
• LogD (pH = 7.4): 3.9544897
• Log P: 4.041194
• Molar Refractivity: 128.3115 cm^3
• Polarizability: 49.530796 Å^3
• Polar Surface Area: 141.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds