1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 200000
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@H]1N(C(=O)OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)Oc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H25NO6/c1-16-13-21-23(18-9-5-10-19(18)24(28)32-21)22(14-16)33-25(29)20-11-6-12-27(20)26(30)31-15-17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15H2,1H3/t20-/m0/s1
• InChIKey: LPRIHYKIZCTHNW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-{7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164255910
• PubChem CID: 16399530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6597404
• LogD (pH = 7.4): 4.6597404
• Log P: 4.6597404
• Molar Refractivity: 120.3828 cm^3
• Polarizability: 46.6775 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds