methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate

C20H36O3Si2 — CID 134955379

About methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate

methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate (PubChem CID 134955379) has the molecular formula C20H36O3Si2 and a molecular weight of 380.68 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate
• PubChem CID: 134955379
• Molecular Formula: C20H36O3Si2
• Molecular Weight: 380.68 g/mol
• Exact Mass: 380.22
• IUPAC Name: methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate
• SMILES: COC(=O)C(C)[C@H]1C(C#C[Si](C)(C)C)=CC[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H36O3Si2/c1-15(19(21)22-5)18-16(13-14-24(6,7)8)11-12-17(18)23-25(9,10)20(2,3)4/h11,15,17-18H,12H2,1-10H3/t15?,17-,18+/m1/s1
• InChIKey: JNPRMBLRXUWLCA-KVJCIMDZSA-N
• XLogP: 5.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate?

The IUPAC name of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate (CID 134955379) is methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate.

What is the SMILES notation for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate?

The canonical SMILES for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate is COC(=O)C(C)[C@H]1C(C#C[Si](C)(C)C)=CC[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate?

The InChIKey is JNPRMBLRXUWLCA-KVJCIMDZSA-N. The full InChI is InChI=1S/C20H36O3Si2/c1-15(19(21)22-5)18-16(13-14-24(6,7)8)11-12-17(18)23-25(9,10)20(2,3)4/h11,15,17-18H,12H2,1-10H3/t15?,17-,18+/m1/s1.

What are the key properties of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate?

methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate has a molecular weight of 380.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-yl]propanoate is sourced from PubChem (CID 134955379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).