tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane

C22H44O2Si2 — CID 135003639

About tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane (PubChem CID 135003639) has the molecular formula C22H44O2Si2 and a molecular weight of 396.76 g/mol. Its IUPAC name is tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane
• PubChem CID: 135003639
• Molecular Formula: C22H44O2Si2
• Molecular Weight: 396.76 g/mol
• Exact Mass: 396.29
• IUPAC Name: tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane
• SMILES: C=C[C@]1(CCO[Si](C)(C)C(C)(C)C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C22H44O2Si2/c1-12-22(17-18-23-25(8,9)20(2,3)4)15-13-19(14-16-22)24-26(10,11)21(5,6)7/h12-13,15,19H,1,14,16-18H2,2-11H3/t19-,22+/m1/s1
• InChIKey: IMXVLNXSFOYXGM-KNQAVFIVSA-N
• XLogP: 7.31
• 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	396.76
LogP ≤ 5	7.31
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane (CID 135003639) is tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane is C=C[C@]1(CCO[Si](C)(C)C(C)(C)C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane?

The InChIKey is IMXVLNXSFOYXGM-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H44O2Si2/c1-12-22(17-18-23-25(8,9)20(2,3)4)15-13-19(14-16-22)24-26(10,11)21(5,6)7/h12-13,15,19H,1,14,16-18H2,2-11H3/t19-,22+/m1/s1.

What are the key properties of tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane?

tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane has a molecular weight of 396.76 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 135003639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).