[(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane

C21H41IOSi2 — CID 25111621

About [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane

[(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 25111621) has the molecular formula C21H41IOSi2 and a molecular weight of 492.63 g/mol. Its IUPAC name is [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 25111621
• Molecular Formula: C21H41IOSi2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.17
• IUPAC Name: [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](O[C@@H](/C=C/CCI)[C@H](C)C#C[Si](C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C21H41IOSi2/c1-17(2)25(18(3)4,19(5)6)23-21(13-11-12-15-22)20(7)14-16-24(8,9)10/h11,13,17-21H,12,15H2,1-10H3/b13-11+/t20-,21+/m1/s1
• InChIKey: UCMKKXVWGRNZAX-DYEAYBGSSA-N
• XLogP: 7.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane (CID 25111621) is [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H](/C=C/CCI)[C@H](C)C#C[Si](C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is UCMKKXVWGRNZAX-DYEAYBGSSA-N. The full InChI is InChI=1S/C21H41IOSi2/c1-17(2)25(18(3)4,19(5)6)23-21(13-11-12-15-22)20(7)14-16-24(8,9)10/h11,13,17-21H,12,15H2,1-10H3/b13-11+/t20-,21+/m1/s1.

What are the key properties of [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane?

[(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 492.63 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4S)-8-iodo-3-methyl-1-trimethylsilyloct-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 25111621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).