[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate

C30H44O4Si2 — CID 11168444

About [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate

[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate (PubChem CID 11168444) has the molecular formula C30H44O4Si2 and a molecular weight of 524.85 g/mol. Its IUPAC name is [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate.

Molecular Properties

• Compound Name: [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate
• PubChem CID: 11168444
• Molecular Formula: C30H44O4Si2
• Molecular Weight: 524.85 g/mol
• Exact Mass: 524.28
• IUPAC Name: [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate
• SMILES: CC(=O)OCC#C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H44O4Si2/c1-24(33-35(9,10)29(3,4)5)28(22-17-23-32-25(2)31)34-36(30(6,7)8,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h11-16,18-21,24,28H,23H2,1-10H3/t24-,28-/m0/s1
• InChIKey: KGNKUILAWNCDQH-CUBQBAPOSA-N
• XLogP: 5.91
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate?

The IUPAC name of [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate (CID 11168444) is [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate.

What is the SMILES notation for [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate?

The canonical SMILES for [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate is CC(=O)OCC#C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate?

The InChIKey is KGNKUILAWNCDQH-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H44O4Si2/c1-24(33-35(9,10)29(3,4)5)28(22-17-23-32-25(2)31)34-36(30(6,7)8,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h11-16,18-21,24,28H,23H2,1-10H3/t24-,28-/m0/s1.

What are the key properties of [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate?

[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate has a molecular weight of 524.85 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxyhex-2-ynyl] acetate is sourced from PubChem (CID 11168444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).