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

• ChemBase ID: 166890
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: [C@H]12[C@H](N(C(=O)N1Cc1ccccc1)Cc1ccccc1)C(=O)OC2
• Canonical SMILES: O=C1OC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
• InChIKey: FGFSEMWCZBVRHG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-1,3-dibenzyl-hexahydro-1H-furo[3,4-d]imidazolidine-2,4-dione
• IUPAC Traditional name: (3aS,6aR)-1,3-dibenzyl-dihydro-3aH-furo[3,4-d]imidazolidine-2,4-dione
• Synonyms: cis-Tetrahydro-1,3-bis(phenylmethyl)-1H-furo[3,4-d]imidazole-2,4-dione; 1,3-Dibenzyldihydro-1H-furo[3,4-d]-imidazole-2,4-(3H, 3aH)dione

Database IDs

• CAS Number: 56688-82-5
• PubChem SID: 162261023
• PubChem CID: 119819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5323675
• LogD (pH = 7.4): 2.5323675
• Log P: 2.5323675
• Molar Refractivity: 88.2858 cm^3
• Polarizability: 34.4619 Å^3
• Polar Surface Area: 49.85 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 - D417380

Intermediate in the preparation of Biotin derivatives