[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate

C30H35N3O5SSi — CID 173486964

About [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate

[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate (PubChem CID 173486964) has the molecular formula C30H35N3O5SSi and a molecular weight of 577.78 g/mol. Its IUPAC name is [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
• PubChem CID: 173486964
• Molecular Formula: C30H35N3O5SSi
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.21
• IUPAC Name: [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
• SMILES: CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)C(OC(=O)c2ccccc2)C1N=[N+]=[N-]
• InChI: InChI=1S/C30H35N3O5SSi/c1-30(2,3)40(22-16-10-6-11-17-22,23-18-12-7-13-19-23)36-20-24-26(34)27(25(32-33-31)29(37-24)39-4)38-28(35)21-14-8-5-9-15-21/h5-19,24-27,29,34H,20H2,1-4H3/t24?,25?,26-,27?,29+/m1/s1
• InChIKey: FWQQXUPVLIQEMA-BSQBKHTQSA-N
• XLogP: 4.92
• TPSA: 113.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
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 [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?

The IUPAC name of [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate (CID 173486964) is [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate.

What is the SMILES notation for [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?

The canonical SMILES for [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)C(OC(=O)c2ccccc2)C1N=[N+]=[N-].

What is the InChIKey of [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?

The InChIKey is FWQQXUPVLIQEMA-BSQBKHTQSA-N. The full InChI is InChI=1S/C30H35N3O5SSi/c1-30(2,3)40(22-16-10-6-11-17-22,23-18-12-7-13-19-23)36-20-24-26(34)27(25(32-33-31)29(37-24)39-4)38-28(35)21-14-8-5-9-15-21/h5-19,24-27,29,34H,20H2,1-4H3/t24?,25?,26-,27?,29+/m1/s1.

What are the key properties of [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?

[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate has a molecular weight of 577.78 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 173486964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).