[(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane

C22H44O2Si2 — CID 46901140

About [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane

[(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane (PubChem CID 46901140) has the molecular formula C22H44O2Si2 and a molecular weight of 396.76 g/mol. Its IUPAC name is [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane
• PubChem CID: 46901140
• Molecular Formula: C22H44O2Si2
• Molecular Weight: 396.76 g/mol
• Exact Mass: 396.29
• IUPAC Name: [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane
• SMILES: CC[Si](CC)(CC)O[C@]12CCC[C@H]1CC/C2=C\CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H44O2Si2/c1-9-26(10-2,11-3)24-22-17-12-13-19(22)14-15-20(22)16-18-23-25(7,8)21(4,5)6/h16,19H,9-15,17-18H2,1-8H3/b20-16+/t19-,22+/m0/s1
• InChIKey: QLBHKCRFYDOECS-NRJSQGKVSA-N
• XLogP: 7.29
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane (CID 46901140) is [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane is CC[Si](CC)(CC)O[C@]12CCC[C@H]1CC/C2=C\CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane?

The InChIKey is QLBHKCRFYDOECS-NRJSQGKVSA-N. The full InChI is InChI=1S/C22H44O2Si2/c1-9-26(10-2,11-3)24-22-17-12-13-19(22)14-15-20(22)16-18-23-25(7,8)21(4,5)6/h16,19H,9-15,17-18H2,1-8H3/b20-16+/t19-,22+/m0/s1.

What are the key properties of [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane?

[(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane has a molecular weight of 396.76 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(3aS,6aR)-6a-triethylsilyloxy-2,3,3a,4,5,6-hexahydropentalen-1-ylidene]ethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 46901140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).