3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one

C23H36O3SSi — CID 139608728

About 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one

3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one (PubChem CID 139608728) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
• PubChem CID: 139608728
• Molecular Formula: C23H36O3SSi
• Molecular Weight: 420.69 g/mol
• Exact Mass: 420.22
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
• SMILES: COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H36O3SSi/c1-17(16-25-6)23(5,27-19-12-10-9-11-13-19)20-14-18(24)15-21(20)26-28(7,8)22(2,3)4/h9-13,16,20-21H,14-15H2,1-8H3
• InChIKey: DREJPVJTEWJRIN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one (CID 139608728) is 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one is COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?

The InChIKey is DREJPVJTEWJRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-17(16-25-6)23(5,27-19-12-10-9-11-13-19)20-14-18(24)15-21(20)26-28(7,8)22(2,3)4/h9-13,16,20-21H,14-15H2,1-8H3.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?

3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one has a molecular weight of 420.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one is sourced from PubChem (CID 139608728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).