[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate

C28H37N3O9SSi — CID 154620990

About [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate

[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate (PubChem CID 154620990) has the molecular formula C28H37N3O9SSi and a molecular weight of 619.77 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate
• PubChem CID: 154620990
• Molecular Formula: C28H37N3O9SSi
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.20
• IUPAC Name: [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(C)OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C28H37N3O9SSi/c1-19(40-41(7,34)35)28(25(30-31-29)24(37-20(2)32)26(39-28)38-21(3)33)18-36-42(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,24-26H,18H2,1-7H3/t19?,24-,25+,26?,28+/m1/s1
• InChIKey: JNNATENIVFYBKH-XBDKWIHJSA-N
• XLogP: 3.20
• TPSA: 163.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?

The IUPAC name of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate (CID 154620990) is [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate is CC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(C)OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?

The InChIKey is JNNATENIVFYBKH-XBDKWIHJSA-N. The full InChI is InChI=1S/C28H37N3O9SSi/c1-19(40-41(7,34)35)28(25(30-31-29)24(37-20(2)32)26(39-28)38-21(3)33)18-36-42(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,24-26H,18H2,1-7H3/t19?,24-,25+,26?,28+/m1/s1.

What are the key properties of [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?

[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate has a molecular weight of 619.77 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 154620990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).