[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate

C22H41FO4Si — CID 90993947

About [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate

[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 90993947) has the molecular formula C22H41FO4Si and a molecular weight of 416.65 g/mol. Its IUPAC name is [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
• PubChem CID: 90993947
• Molecular Formula: C22H41FO4Si
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.28
• IUPAC Name: [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](C=C(F)[C@@H](O)C=CCCOC(=O)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H41FO4Si/c1-16(17(2)27-28(9,10)22(6,7)8)15-18(23)19(24)13-11-12-14-26-20(25)21(3,4)5/h11,13,15-17,19,24H,12,14H2,1-10H3/t16-,17-,19+/m1/s1
• InChIKey: LVAIIRCBXXJFPY-LMMKCTJWSA-N
• XLogP: 5.78
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.78
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'}

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The IUPAC name of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (CID 90993947) is [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is C[C@H](C=C(F)[C@@H](O)C=CCCOC(=O)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The InChIKey is LVAIIRCBXXJFPY-LMMKCTJWSA-N. The full InChI is InChI=1S/C22H41FO4Si/c1-16(17(2)27-28(9,10)22(6,7)8)15-18(23)19(24)13-11-12-14-26-20(25)21(3,4)5/h11,13,15-17,19,24H,12,14H2,1-10H3/t16-,17-,19+/m1/s1.

What are the key properties of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 416.65 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90993947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).