tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane

C22H46O2Si2 — CID 134950605

About tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane

tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane (PubChem CID 134950605) has the molecular formula C22H46O2Si2 and a molecular weight of 398.78 g/mol. Its IUPAC name is tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane
• PubChem CID: 134950605
• Molecular Formula: C22H46O2Si2
• Molecular Weight: 398.78 g/mol
• Exact Mass: 398.30
• IUPAC Name: tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane
• SMILES: C=C(C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H46O2Si2/c1-17(2)15-18(3)20(24-26(13,14)22(8,9)10)19(4)16-23-25(11,12)21(5,6)7/h15,19-20H,1,16H2,2-14H3/b18-15+/t19-,20+/m0/s1
• InChIKey: DCIHTAVNGRATNG-MSLZVHJSSA-N
• XLogP: 7.56
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane (CID 134950605) is tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane is C=C(C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane?

The InChIKey is DCIHTAVNGRATNG-MSLZVHJSSA-N. The full InChI is InChI=1S/C22H46O2Si2/c1-17(2)15-18(3)20(24-26(13,14)22(8,9)10)19(4)16-23-25(11,12)21(5,6)7/h15,19-20H,1,16H2,2-14H3/b18-15+/t19-,20+/m0/s1.

What are the key properties of tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane?

tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane has a molecular weight of 398.78 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhepta-4,6-dienoxy]-dimethylsilane is sourced from PubChem (CID 134950605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).