tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane

C21H44O4Si2 — CID 172628427

About tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane

tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane (PubChem CID 172628427) has the molecular formula C21H44O4Si2 and a molecular weight of 421.78 g/mol. Its IUPAC name is tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane
• PubChem CID: 172628427
• Molecular Formula: C21H44O4Si2
• Molecular Weight: 421.78 g/mol
• Exact Mass: 421.31
• IUPAC Name: tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane
• SMILES: [2H]OC1([2H])CC2(CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)(C([2H])C2[2H])C1[2H]
• InChI: InChI=1S/C21H44O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h17,22H,11-16H2,1-10H3/i11D,12D,13D,17D,22D
• InChIKey: ZJVJBSZJVPCFCV-NUTBFIIESA-N
• XLogP: 5.47
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane (CID 172628427) is tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane is [2H]OC1([2H])CC2(CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)(C([2H])C2[2H])C1[2H].

What is the InChIKey of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane?

The InChIKey is ZJVJBSZJVPCFCV-NUTBFIIESA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h17,22H,11-16H2,1-10H3/i11D,12D,13D,17D,22D.

What are the key properties of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane?

tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane has a molecular weight of 421.78 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetradeuterio-3-deuteriooxy-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 172628427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).