Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane

C₁₉H₄₀O₂Si₂ — CID 155931948

About Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane

Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane (PubChem CID 155931948) has the molecular formula C₁₉H₄₀O₂Si₂ and a molecular weight of 356.70 g/mol. Its IUPAC name is tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane
• PubChem CID: 155931948
• Molecular Formula: C₁₉H₄₀O₂Si₂
• Molecular Weight: 356.70 g/mol
• Exact Mass: 356.26
• IUPAC Name: tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane
• SMILES: C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H40O2Si2/c1-13-15-17(21-23(11,12)19(6,7)8)16(14-2)20-22(9,10)18(3,4)5/h1,16-17H,14-15H2,2-12H3/t16-,17-/m0/s1
• InChIKey: ZISNVZYCEDODQQ-IRXDYDNUSA-N
• XLogP: 6.20
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.70
LogP ≤ 5	6.20
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,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane?

The IUPAC name of Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane (CID 155931948) is tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane.

What is the SMILES notation for Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane?

The canonical SMILES for Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane is C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane?

The InChIKey is ZISNVZYCEDODQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H40O2Si2/c1-13-15-17(21-23(11,12)19(6,7)8)16(14-2)20-22(9,10)18(3,4)5/h1,16-17H,14-15H2,2-12H3/t16-,17-/m0/s1.

What are the key properties of Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane?

Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane has a molecular weight of 356.70 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-yn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 155931948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155931948 — identifiers, structure, computed properties (public domain)

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