[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C43H49NO7SSi — CID 11228004

About [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 11228004) has the molecular formula C43H49NO7SSi and a molecular weight of 752.02 g/mol. Its IUPAC name is [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
• PubChem CID: 11228004
• Molecular Formula: C43H49NO7SSi
• Molecular Weight: 752.02 g/mol
• Exact Mass: 751.30
• IUPAC Name: [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
• SMILES: CC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H49NO7SSi/c1-43(2,3)53(38-26-16-8-17-27-38,39-28-18-9-19-29-39)51-44-30-40(48-32-36-22-12-6-13-23-36)42(49-33-37-24-14-7-15-25-37)41(50-52(4,45)46)34-47-31-35-20-10-5-11-21-35/h5-30,40-42H,31-34H2,1-4H3/b44-30+/t40-,41+,42+/m1/s1
• InChIKey: UZIQGYPHCSIBSD-IDFPXRRMSA-N
• XLogP: 7.28
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?

The IUPAC name of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 11228004) is [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?

The canonical SMILES for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?

The InChIKey is UZIQGYPHCSIBSD-IDFPXRRMSA-N. The full InChI is InChI=1S/C43H49NO7SSi/c1-43(2,3)53(38-26-16-8-17-27-38,39-28-18-9-19-29-39)51-44-30-40(48-32-36-22-12-6-13-23-36)42(49-33-37-24-14-7-15-25-37)41(50-52(4,45)46)34-47-31-35-20-10-5-11-21-35/h5-30,40-42H,31-34H2,1-4H3/b44-30+/t40-,41+,42+/m1/s1.

What are the key properties of [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?

[(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 752.02 g/mol, XLogP of 7.28, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5E)-5-[tert-butyl(diphenyl)silyl]oxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 11228004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).