tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane

C21H40O2Si2 — CID 10068367

About tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 10068367) has the molecular formula C21H40O2Si2 and a molecular weight of 380.72 g/mol. Its IUPAC name is tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
• PubChem CID: 10068367
• Molecular Formula: C21H40O2Si2
• Molecular Weight: 380.72 g/mol
• Exact Mass: 380.26
• IUPAC Name: tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
• SMILES: C#CC1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C21H40O2Si2/c1-13-17-14-18(22-24(9,10)20(3,4)5)15-19(16(17)2)23-25(11,12)21(6,7)8/h1,18-19H,14-15H2,2-12H3/t18-,19+/m0/s1
• InChIKey: HAQFXALFFCFFHG-RBUKOAKNSA-N
• XLogP: 6.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.72
LogP ≤ 5	6.51
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-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 10068367) is tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane is C#CC1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The InChIKey is HAQFXALFFCFFHG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H40O2Si2/c1-13-17-14-18(22-24(9,10)20(3,4)5)15-19(16(17)2)23-25(11,12)21(6,7)8/h1,18-19H,14-15H2,2-12H3/t18-,19+/m0/s1.

What are the key properties of tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane?

tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 380.72 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 10068367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).