trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one

C21H38O2Si2 — CID 53381778

About trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one

trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one (PubChem CID 53381778) has the molecular formula C21H38O2Si2 and a molecular weight of 378.71 g/mol. Its IUPAC name is trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one
• PubChem CID: 53381778
• Molecular Formula: C21H38O2Si2
• Molecular Weight: 378.71 g/mol
• Exact Mass: 378.24
• IUPAC Name: trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one
• SMILES: C=CCCC[C@@]1(C#C[Si](C)(C)C)C(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38O2Si2/c1-10-11-12-15-21(16-17-24(5,6)7)18(22)13-14-19(21)23-25(8,9)20(2,3)4/h10,19H,1,11-15H2,2-9H3/t19-,21-/m1/s1
• InChIKey: LMYIBLBBRIITBV-TZIWHRDSSA-N
• XLogP: 5.96
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one?

The IUPAC name of trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one (CID 53381778) is trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one.

What is the SMILES notation for trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one?

The canonical SMILES for trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one is C=CCCC[C@@]1(C#C[Si](C)(C)C)C(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one?

The InChIKey is LMYIBLBBRIITBV-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H38O2Si2/c1-10-11-12-15-21(16-17-24(5,6)7)18(22)13-14-19(21)23-25(8,9)20(2,3)4/h10,19H,1,11-15H2,2-9H3/t19-,21-/m1/s1.

What are the key properties of trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one?

trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one has a molecular weight of 378.71 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one is sourced from PubChem (CID 53381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).