[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate

C30H49FO5Si — CID 91532861

About [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate

[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 91532861) has the molecular formula C30H49FO5Si and a molecular weight of 536.80 g/mol. Its IUPAC name is [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
• PubChem CID: 91532861
• Molecular Formula: C30H49FO5Si
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.33
• IUPAC Name: [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(CO[C@@H](C=CCCOC(=O)C(C)(C)C)C(F)=C[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C30H49FO5Si/c1-22(23(2)36-37(10,11)30(6,7)8)20-26(31)27(14-12-13-19-34-28(32)29(3,4)5)35-21-24-15-17-25(33-9)18-16-24/h12,14-18,20,22-23,27H,13,19,21H2,1-11H3/t22-,23-,27+/m1/s1
• InChIKey: SCDCPNKACCFLLV-NOTUOJBMSA-N
• XLogP: 8.02
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The IUPAC name of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (CID 91532861) is [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-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-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@@H](C=CCCOC(=O)C(C)(C)C)C(F)=C[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

The InChIKey is SCDCPNKACCFLLV-NOTUOJBMSA-N. The full InChI is InChI=1S/C30H49FO5Si/c1-22(23(2)36-37(10,11)30(6,7)8)20-26(31)27(14-12-13-19-34-28(32)29(3,4)5)35-21-24-15-17-25(33-9)18-16-24/h12,14-18,20,22-23,27H,13,19,21H2,1-11H3/t22-,23-,27+/m1/s1.

What are the key properties of [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?

[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 536.80 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91532861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).