tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane

C26H48O2Si2 — CID 11826467

About tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane

tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane (PubChem CID 11826467) has the molecular formula C26H48O2Si2 and a molecular weight of 448.84 g/mol. Its IUPAC name is tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane
• PubChem CID: 11826467
• Molecular Formula: C26H48O2Si2
• Molecular Weight: 448.84 g/mol
• Exact Mass: 448.32
• IUPAC Name: tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@]1(C)C#CCCCCC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C26H48O2Si2/c1-23(2,3)29(9,10)27-25(7)19-17-15-13-14-16-18-20-26(8,22-21-25)28-30(11,12)24(4,5)6/h13-16,21-22H2,1-12H3/t25-,26+
• InChIKey: JCPKRHOZRBQLEB-WMPKNSHKSA-N
• XLogP: 7.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.84
LogP ≤ 5	7.91
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,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane (CID 11826467) is tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@]1(C)C#CCCCCC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane?

The InChIKey is JCPKRHOZRBQLEB-WMPKNSHKSA-N. The full InChI is InChI=1S/C26H48O2Si2/c1-23(2,3)29(9,10)27-25(7)19-17-15-13-14-16-18-20-26(8,22-21-25)28-30(11,12)24(4,5)6/h13-16,21-22H2,1-12H3/t25-,26+.

What are the key properties of tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane?

tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane has a molecular weight of 448.84 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,10-dimethylcyclododeca-2,8-diyn-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 11826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).