tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane

C28H43IO2Si2 — CID 56931226

About tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane

tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane (PubChem CID 56931226) has the molecular formula C28H43IO2Si2 and a molecular weight of 594.73 g/mol. Its IUPAC name is tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane
• PubChem CID: 56931226
• Molecular Formula: C28H43IO2Si2
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.18
• IUPAC Name: tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane
• SMILES: C/C(I)=C\[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H43IO2Si2/c1-23(29)22-24(20-21-30-32(8,9)27(2,3)4)31-33(28(5,6)7,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,22,24H,20-21H2,1-9H3/b23-22+/t24-/m0/s1
• InChIKey: MWZGZZYMLOHXQV-XAPOHKEGSA-N
• XLogP: 7.68
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane (CID 56931226) is tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane is C/C(I)=C\[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane?

The InChIKey is MWZGZZYMLOHXQV-XAPOHKEGSA-N. The full InChI is InChI=1S/C28H43IO2Si2/c1-23(29)22-24(20-21-30-32(8,9)27(2,3)4)31-33(28(5,6)7,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,22,24H,20-21H2,1-9H3/b23-22+/t24-/m0/s1.

What are the key properties of tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane?

tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane has a molecular weight of 594.73 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,3S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 56931226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).