3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol

C39H82O5Si5 — CID 72827935

About 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol

3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol (PubChem CID 72827935) has the molecular formula C39H82O5Si5 and a molecular weight of 771.51 g/mol. Its IUPAC name is 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol.

Molecular Properties

• Compound Name: 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
• PubChem CID: 72827935
• Molecular Formula: C39H82O5Si5
• Molecular Weight: 771.51 g/mol
• Exact Mass: 770.50
• IUPAC Name: 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
• SMILES: CC(C)(C)[Si](C)(C)OCC(CC(C#CCC(O)CC(C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H82O5Si5/c1-36(2,3)46(16,17)41-31-35(44-49(22,23)39(10,11)12)30-33(42-47(18,19)37(4,5)6)26-24-25-32(40)29-34(27-28-45(13,14)15)43-48(20,21)38(7,8)9/h32-35,40H,25,29-31H2,1-23H3
• InChIKey: MIYOZUQJDBDWDY-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.51
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

The IUPAC name of 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol (CID 72827935) is 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol.

What is the SMILES notation for 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

The canonical SMILES for 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol is CC(C)(C)[Si](C)(C)OCC(CC(C#CCC(O)CC(C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

The InChIKey is MIYOZUQJDBDWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82O5Si5/c1-36(2,3)46(16,17)41-31-35(44-49(22,23)39(10,11)12)30-33(42-47(18,19)37(4,5)6)26-24-25-32(40)29-34(27-28-45(13,14)15)43-48(20,21)38(7,8)9/h32-35,40H,25,29-31H2,1-23H3.

What are the key properties of 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol has a molecular weight of 771.51 g/mol, XLogP of 11.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol is sourced from PubChem (CID 72827935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).