[(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane

C17H31BrO2Si — CID 101179869

About [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane

[(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101179869) has the molecular formula C17H31BrO2Si and a molecular weight of 375.42 g/mol. Its IUPAC name is [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 101179869
• Molecular Formula: C17H31BrO2Si
• Molecular Weight: 375.42 g/mol
• Exact Mass: 374.13
• IUPAC Name: [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](/C=C/CCBr)O1
• InChI: InChI=1S/C17H31BrO2Si/c1-7-14-12-16(20-21(5,6)17(2,3)4)13-15(19-14)10-8-9-11-18/h7-8,10,14-16H,1,9,11-13H2,2-6H3/b10-8+/t14-,15+,16-/m0/s1
• InChIKey: BDRWFIKLWJVEOR-BGVICRPBSA-N
• XLogP: 5.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.42
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 101179869) is [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane is C=C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](/C=C/CCBr)O1.

What is the InChIKey of [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is BDRWFIKLWJVEOR-BGVICRPBSA-N. The full InChI is InChI=1S/C17H31BrO2Si/c1-7-14-12-16(20-21(5,6)17(2,3)4)13-15(19-14)10-8-9-11-18/h7-8,10,14-16H,1,9,11-13H2,2-6H3/b10-8+/t14-,15+,16-/m0/s1.

What are the key properties of [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane?

[(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 375.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-2-[(E)-4-bromobut-1-enyl]-6-ethenyloxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101179869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).