1-benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 184510
• Molecular Formular: C31H27NO8
• Molecular Mass: 541.54798
• Monoisotopic Mass: 541.17366683
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]1N(C(=O)OCc3ccccc3)CCC1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C31H27NO8/c1-19-28(21-9-12-25-27(16-21)37-15-14-36-25)29(33)23-11-10-22(17-26(23)39-19)40-30(34)24-8-5-13-32(24)31(35)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,16-17,24H,5,8,13-15,18H2,1H3/t24-/m0/s1
• InChIKey: BJQUCDLVDVCNFP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164240420
• PubChem CID: 16395996

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7399454
• LogD (pH = 7.4): 4.7399454
• Log P: 4.7399454
• Molar Refractivity: 144.8718 cm^3
• Polarizability: 55.846363 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds