tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane

C22H42O2Si2 — CID 11825400

About tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane

tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane (PubChem CID 11825400) has the molecular formula C22H42O2Si2 and a molecular weight of 394.75 g/mol. Its IUPAC name is tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane
• PubChem CID: 11825400
• Molecular Formula: C22H42O2Si2
• Molecular Weight: 394.75 g/mol
• Exact Mass: 394.27
• IUPAC Name: tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane
• SMILES: C#C[C@@](C)(CC[C@@](C)(C#C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O2Si2/c1-15-21(9,23-25(11,12)19(3,4)5)17-18-22(10,16-2)24-26(13,14)20(6,7)8/h1-2H,17-18H2,3-14H3/t21-,22+
• InChIKey: BIINGEBNVVMSIZ-SZPZYZBQSA-N
• XLogP: 6.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.75
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane (CID 11825400) is tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane is C#C[C@@](C)(CC[C@@](C)(C#C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane?

The InChIKey is BIINGEBNVVMSIZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H42O2Si2/c1-15-21(9,23-25(11,12)19(3,4)5)17-18-22(10,16-2)24-26(13,14)20(6,7)8/h1-2H,17-18H2,3-14H3/t21-,22+.

What are the key properties of tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane?

tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane has a molecular weight of 394.75 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,7-diyn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11825400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).