ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate

C23H32FNO3SSi — CID 101265769

About ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate

ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate (PubChem CID 101265769) has the molecular formula C23H32FNO3SSi and a molecular weight of 449.66 g/mol. Its IUPAC name is ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate.

Molecular Properties

• Compound Name: ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate
• PubChem CID: 101265769
• Molecular Formula: C23H32FNO3SSi
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.19
• IUPAC Name: ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate
• SMILES: CCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(/C=C\C=C\C#N)Sc1ccc(F)cc1
• InChI: InChI=1S/C23H32FNO3SSi/c1-7-27-22(26)17-20(28-30(5,6)23(2,3)4)21(11-9-8-10-16-25)29-19-14-12-18(24)13-15-19/h8-15,20-21H,7,17H2,1-6H3/b10-8+,11-9-/t20-,21?/m1/s1
• InChIKey: ZRXGITQDTYYJCH-RRXIUGFFSA-N
• XLogP: 6.27
• TPSA: 59.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate?

The IUPAC name of ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate (CID 101265769) is ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate.

What is the SMILES notation for ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate?

The canonical SMILES for ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate is CCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C(/C=C\C=C\C#N)Sc1ccc(F)cc1.

What is the InChIKey of ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate?

The InChIKey is ZRXGITQDTYYJCH-RRXIUGFFSA-N. The full InChI is InChI=1S/C23H32FNO3SSi/c1-7-27-22(26)17-20(28-30(5,6)23(2,3)4)21(11-9-8-10-16-25)29-19-14-12-18(24)13-15-19/h8-15,20-21H,7,17H2,1-6H3/b10-8+,11-9-/t20-,21?/m1/s1.

What are the key properties of ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate?

ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate has a molecular weight of 449.66 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,5Z,7E)-3-[tert-butyl(dimethyl)silyl]oxy-8-cyano-4-(4-fluorophenyl)sulfanylocta-5,7-dienoate is sourced from PubChem (CID 101265769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).