ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate

C34H41NO5SSi — CID 10579526

About ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate

ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate (PubChem CID 10579526) has the molecular formula C34H41NO5SSi and a molecular weight of 603.86 g/mol. Its IUPAC name is ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
• PubChem CID: 10579526
• Molecular Formula: C34H41NO5SSi
• Molecular Weight: 603.86 g/mol
• Exact Mass: 603.25
• IUPAC Name: ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
• SMILES: C=COC(=O)C(O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H41NO5SSi/c1-8-39-32(38)30(37)35-29(36)28(24(2)40-42(6,7)33(3,4)5)31(35)41-34(25-18-12-9-13-19-25,26-20-14-10-15-21-26)27-22-16-11-17-23-27/h8-24,28,30-31,37H,1H2,2-7H3/t24-,28+,30?,31-/m1/s1
• InChIKey: KCDVVXUAUVFQSP-LBPGCQIESA-N
• XLogP: 6.91
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate?

The IUPAC name of ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate (CID 10579526) is ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate.

What is the SMILES notation for ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate?

The canonical SMILES for ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate is C=COC(=O)C(O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate?

The InChIKey is KCDVVXUAUVFQSP-LBPGCQIESA-N. The full InChI is InChI=1S/C34H41NO5SSi/c1-8-39-32(38)30(37)35-29(36)28(24(2)40-42(6,7)33(3,4)5)31(35)41-34(25-18-12-9-13-19-25,26-20-14-10-15-21-26)27-22-16-11-17-23-27/h8-24,28,30-31,37H,1H2,2-7H3/t24-,28+,30?,31-/m1/s1.

What are the key properties of ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate?

ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 603.86 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 10579526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).