tert-butyl 2-[(4S,6R)-2,2-dimethyl-6-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfonyl]methyl}-1,3-dioxan-4-yl]acetate

• ChemBase ID: 178985
• Molecular Formular: C20H28N4O6S
• Molecular Mass: 452.52452
• Monoisotopic Mass: 452.17295564
• SMILES: S(=O)(=O)(C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1nnnn1c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)C[C@@H]1C[C@@H](OC(O1)(C)C)CS(=O)(=O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H28N4O6S/c1-19(2,3)30-17(25)12-15-11-16(29-20(4,5)28-15)13-31(26,27)18-21-22-23-24(18)14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m0/s1
• InChIKey: QAFXEEKHWKXHQY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4S,6R)-2,2-dimethyl-6-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfonyl]methyl}-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4S,6R)-2,2-dimethyl-6-[(1-phenyl-1,2,3,4-tetrazol-5-ylsulfonyl)methyl]-1,3-dioxan-4-yl]acetate
• Synonyms: (4S,6R)-2,4,6-Trideoxy-3,5-O-(1-methylethylidene)-6-[(1-phenyl-1H-tetrazol-5-yl)sulfonyl]-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester

Database IDs

• PubChem SID: 164234895
• PubChem CID: 71752720

CALCULATED PROPERTIES

• Acid pKa: 17.585299
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.1039822
• LogD (pH = 7.4): 2.1039822
• Log P: 2.1039822
• Molar Refractivity: 114.3293 cm^3
• Polarizability: 45.27823 Å^3
• Polar Surface Area: 122.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid