[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate

C28H39N3O5SSi — CID 132553905

About [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 132553905) has the molecular formula C28H39N3O5SSi and a molecular weight of 557.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
• PubChem CID: 132553905
• Molecular Formula: C28H39N3O5SSi
• Molecular Weight: 557.79 g/mol
• Exact Mass: 557.24
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H39N3O5SSi/c1-19-13-15-22(16-14-19)37-27-24(30-31-29)26(34-17-21-11-9-8-10-12-21)25(23(35-27)18-33-20(2)32)36-38(6,7)28(3,4)5/h8-16,23-27H,17-18H2,1-7H3/t23-,24-,25-,26-,27+/m1/s1
• InChIKey: KIJJNZGDCHWZTR-ACFIUOAZSA-N
• XLogP: 7.03
• TPSA: 102.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 132553905) is [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?

The InChIKey is KIJJNZGDCHWZTR-ACFIUOAZSA-N. The full InChI is InChI=1S/C28H39N3O5SSi/c1-19-13-15-22(16-14-19)37-27-24(30-31-29)26(34-17-21-11-9-8-10-12-21)25(23(35-27)18-33-20(2)32)36-38(6,7)28(3,4)5/h8-16,23-27H,17-18H2,1-7H3/t23-,24-,25-,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 557.79 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 132553905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).