trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate

C22H30N2O6SSi2 — CID 21314527

About trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate

trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314527) has the molecular formula C22H30N2O6SSi2 and a molecular weight of 506.73 g/mol. Its IUPAC name is trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 21314527
• Molecular Formula: C22H30N2O6SSi2
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.14
• IUPAC Name: trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)O[Si](C)(C)C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SO[Si](C)(C)C
• InChI: InChI=1S/C22H30N2O6SSi2/c1-13(2)16(22(28)29-32(3,4)5)24-20(27)17(21(24)31-30-33(6,7)8)23-18(25)14-11-9-10-12-15(14)19(23)26/h9-12,16-17,21H,1H2,2-8H3
• InChIKey: MNQGEZYWGFHNAS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate (CID 21314527) is trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)O[Si](C)(C)C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1SO[Si](C)(C)C.

What is the InChIKey of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is MNQGEZYWGFHNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6SSi2/c1-13(2)16(22(28)29-32(3,4)5)24-20(27)17(21(24)31-30-33(6,7)8)23-18(25)14-11-9-10-12-15(14)19(23)26/h9-12,16-17,21H,1H2,2-8H3.

What are the key properties of trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate?

trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 506.73 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).