1-benzyl 2-{8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 207873
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H]1N(C(=O)OCc2ccccc2)CCC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-17-24(13-12-21-20-11-10-19(33-2)15-22(20)26(30)36-25(17)21)35-27(31)23-9-6-14-29(23)28(32)34-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,15,23H,6,9,14,16H2,1-2H3/t23-/m1/s1
• InChIKey: ZBPKEKDZDFJPGD-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-{8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-{8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl} (2R)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164263783
• PubChem CID: 16401964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9682493
• LogD (pH = 7.4): 4.9682493
• Log P: 4.9682493
• Molar Refractivity: 130.7986 cm^3
• Polarizability: 51.789307 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds