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

C39H82O5Si5 — CID 11388638

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

(3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol (PubChem CID 11388638) has the molecular formula C39H82O5Si5 and a molecular weight of 771.51 g/mol. Its IUPAC name is (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol.

Molecular Properties

• Compound Name: (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
• PubChem CID: 11388638
• Molecular Formula: C39H82O5Si5
• Molecular Weight: 771.51 g/mol
• Exact Mass: 770.50
• IUPAC Name: (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](C[C@@H](C#CC[C@@H](O)C[C@@H](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/t32-,33-,34-,35-/m1/s1
• InChIKey: MIYOZUQJDBDWDY-BAQBVXSRSA-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 (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

The IUPAC name of (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol (CID 11388638) is (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol.

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

The canonical SMILES for (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol is CC(C)(C)[Si](C)(C)OC[C@@H](C[C@@H](C#CC[C@@H](O)C[C@@H](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 (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol?

The InChIKey is MIYOZUQJDBDWDY-BAQBVXSRSA-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/t32-,33-,34-,35-/m1/s1.

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

(3S,5R,9S,11R)-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 (3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol is sourced from PubChem (CID 11388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).