[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C29H55BrO2Si2 — CID 14123689

About [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 14123689) has the molecular formula C29H55BrO2Si2 and a molecular weight of 571.83 g/mol. Its IUPAC name is [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 14123689
• Molecular Formula: C29H55BrO2Si2
• Molecular Weight: 571.83 g/mol
• Exact Mass: 570.29
• IUPAC Name: [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC2C=C(CBr)CC21)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H55BrO2Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,23-27H,12-15,19-21H2,1-11H3/b17-16+
• InChIKey: UBKJRIPPTWNPGX-WUKNDPDISA-N
• XLogP: 9.88
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	9.88
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 14123689) is [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC2C=C(CBr)CC21)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is UBKJRIPPTWNPGX-WUKNDPDISA-N. The full InChI is InChI=1S/C29H55BrO2Si2/c1-12-13-14-15-24(31-33(8,9)28(2,3)4)16-17-25-26-19-22(21-30)18-23(26)20-27(25)32-34(10,11)29(5,6)7/h16-18,23-27H,12-15,19-21H2,1-11H3/b17-16+.

What are the key properties of [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 571.83 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 14123689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).