(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol

C26H54O4Si3 — CID 12019919

About (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol

(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol (PubChem CID 12019919) has the molecular formula C26H54O4Si3 and a molecular weight of 514.97 g/mol. Its IUPAC name is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol
• PubChem CID: 12019919
• Molecular Formula: C26H54O4Si3
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.33
• IUPAC Name: (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@H](O)CC#C[Si](C)(C)C
• InChI: InChI=1S/C26H54O4Si3/c1-15-23(30-33(13,14)26(5,6)7)24(22(27)18-16-21-31(8,9)10)28-19-17-20-29-32(11,12)25(2,3)4/h15,22-24,27H,1,17-20H2,2-14H3/t22-,23-,24+/m1/s1
• InChIKey: POYUBXINFJEZKX-SMIHKQSGSA-N
• XLogP: 6.99
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol?

The IUPAC name of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol (CID 12019919) is (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol.

What is the SMILES notation for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol?

The canonical SMILES for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@H](O)CC#C[Si](C)(C)C.

What is the InChIKey of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol?

The InChIKey is POYUBXINFJEZKX-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-15-23(30-33(13,14)26(5,6)7)24(22(27)18-16-21-31(8,9)10)28-19-17-20-29-32(11,12)25(2,3)4/h15,22-24,27H,1,17-20H2,2-14H3/t22-,23-,24+/m1/s1.

What are the key properties of (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol?

(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol has a molecular weight of 514.97 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol is sourced from PubChem (CID 12019919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).