[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium

C43H68O2PSi2+ — CID 11343407

About [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium

[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium (PubChem CID 11343407) has the molecular formula C43H68O2PSi2+ and a molecular weight of 704.16 g/mol. Its IUPAC name is [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium
• PubChem CID: 11343407
• Molecular Formula: C43H68O2PSi2+
• Molecular Weight: 704.16 g/mol
• Exact Mass: 703.45
• IUPAC Name: [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium
• SMILES: C/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H68O2PSi2/c1-15-25-40(45-48(34(2)3,35(4)5)36(6)7)43(11,12)41(44-47(13,14)42(8,9)10)32-33-46(37-26-19-16-20-27-37,38-28-21-17-22-29-38)39-30-23-18-24-31-39/h15-31,34-36,40-41H,32-33H2,1-14H3/q+1/b25-15+/t40-,41-/m0/s1
• InChIKey: FEPADFPVLWRQGD-MDOAYNSXSA-N
• XLogP: 11.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.16
LogP ≤ 5	11.92
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium?

The IUPAC name of [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium (CID 11343407) is [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium.

What is the SMILES notation for [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium?

The canonical SMILES for [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium is C/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium?

The InChIKey is FEPADFPVLWRQGD-MDOAYNSXSA-N. The full InChI is InChI=1S/C43H68O2PSi2/c1-15-25-40(45-48(34(2)3,35(4)5)36(6)7)43(11,12)41(44-47(13,14)42(8,9)10)32-33-46(37-26-19-16-20-27-37,38-28-21-17-22-29-38)39-30-23-18-24-31-39/h15-31,34-36,40-41H,32-33H2,1-14H3/q+1/b25-15+/t40-,41-/m0/s1.

What are the key properties of [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium?

[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium has a molecular weight of 704.16 g/mol, XLogP of 11.92, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-tri(propan-2-yl)silyloxyoct-6-enyl]-triphenylphosphanium is sourced from PubChem (CID 11343407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).