(3aR,6aS)-1,3-dibenzyl-hexahydro-1H-furo[3,4-d]imidazolidine-2,4,6-trione

• ChemBase ID: 166908
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: [C@H]12[C@H](N(C(=O)N1Cc1ccccc1)Cc1ccccc1)C(=O)OC2=O
• Canonical SMILES: O=C1N(Cc2ccccc2)[C@@H]2[C@H](N1Cc1ccccc1)C(=O)OC2=O
• InChI: InChI=1S/C19H16N2O4/c22-17-15-16(18(23)25-17)21(12-14-9-5-2-6-10-14)19(24)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+
• InChIKey: WIVKAHXCBJSNDF-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1,3-dibenzyl-hexahydro-1H-furo[3,4-d]imidazolidine-2,4,6-trione
• IUPAC Traditional name: (3aR,6aS)-1,3-dibenzyl-dihydrofuro[3,4-d]imidazolidine-2,4,6-trione
• Synonyms: (4S,5R)-1,3-Dibenzyl-1H-furo[3,4-d]imidazol-2,4,6-trione; cis-Dihydro-1,3-bis(phenylmethyl)-1H-furo[3,4-d]imidazole-2,4,6(3H)-trione; cis-1,3-Dibenzyl-2-imidazolidone-4,5-dicarboxylic Acid Anhydride

Database IDs

• CAS Number: 26339-42-4
• PubChem SID: 162261041
• PubChem CID: 10616831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3223429
• LogD (pH = 7.4): 2.3223429
• Log P: 2.3223429
• Molar Refractivity: 88.44 cm^3
• Polarizability: 34.554874 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D417870

Intermediate in the preparation of Biotin derivatives

REFERENCES

• Chen, F., et al.: Chem. Pharm. Bull., 53, 743 (2005)