(2R,3S,4S)-4-azido-2-(azidomethyl)-6-(4-chlorobenzoyloxy)oxan-3-yl 4-chlorobenzoate

• ChemBase ID: 79872
• Molecular Formular: C20H16Cl2N6O5
• Molecular Mass: 491.28424
• Monoisotopic Mass: 490.055923
• SMILES: [N+](=N[C@@H]1[C@H](OC(=O)c2ccc(cc2)Cl)[C@H](OC(C1)OC(=O)c1ccc(cc1)Cl)CN=[N+]=[N-])=[N-]
• Canonical SMILES: [N-]=[N+]=NC[C@H]1OC(C[C@@H]([C@@H]1OC(=O)c1ccc(cc1)Cl)N=[N+]=[N-])OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H16Cl2N6O5/c21-13-5-1-11(2-6-13)19(29)32-17-9-15(26-28-24)18(16(31-17)10-25-27-23)33-20(30)12-3-7-14(22)8-4-12/h1-8,15-18H,9-10H2/t15-,16+,17?,18-/m0/s1
• InChIKey: GTVZYBHRETXPMQ-WFFDWFOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S)-4-azido-2-(azidomethyl)-6-(4-chlorobenzoyloxy)oxan-3-yl 4-chlorobenzoate
• IUPAC Traditional name: (2R,3S,4S)-4-azido-2-(azidomethyl)-6-(4-chlorobenzoyloxy)oxan-3-yl 4-chlorobenzoate
• Synonyms: 4-azido-2-(azidomethyl)-6-[(4-chlorobenzoyl)oxy]tetrahydro-2H-pyran-3-yl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD00218483
• PubChem SID: 162044635
• PubChem CID: 2775556

CALCULATED PROPERTIES

• Acid pKa: 4.3742294
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.612718
• LogD (pH = 7.4): 5.5798764
• Log P: 5.8074765
• Molar Refractivity: 116.2513 cm^3
• Polarizability: 44.627666 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false