ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate

C35H44O4Si — CID 11330389

About ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate

ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate (PubChem CID 11330389) has the molecular formula C35H44O4Si and a molecular weight of 556.82 g/mol. Its IUPAC name is ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate
• PubChem CID: 11330389
• Molecular Formula: C35H44O4Si
• Molecular Weight: 556.82 g/mol
• Exact Mass: 556.30
• IUPAC Name: ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate
• SMILES: CCOC(=O)/C=C\C=C\C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H44O4Si/c1-7-37-33(36)27-19-11-18-26-32(39-40(5,6)34(2,3)4)28-38-35(29-20-12-8-13-21-29,30-22-14-9-15-23-30)31-24-16-10-17-25-31/h8-25,27,32H,7,26,28H2,1-6H3/b18-11+,27-19-/t32-/m0/s1
• InChIKey: FIHZWDFSYIMKCI-RJBAHQDGSA-N
• XLogP: 8.45
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.82
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate?

The IUPAC name of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate (CID 11330389) is ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate.

What is the SMILES notation for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate?

The canonical SMILES for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate is CCOC(=O)/C=C\C=C\C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate?

The InChIKey is FIHZWDFSYIMKCI-RJBAHQDGSA-N. The full InChI is InChI=1S/C35H44O4Si/c1-7-37-33(36)27-19-11-18-26-32(39-40(5,6)34(2,3)4)28-38-35(29-20-12-8-13-21-29,30-22-14-9-15-23-30)31-24-16-10-17-25-31/h8-25,27,32H,7,26,28H2,1-6H3/b18-11+,27-19-/t32-/m0/s1.

What are the key properties of ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate?

ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate has a molecular weight of 556.82 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-trityloxyocta-2,4-dienoate is sourced from PubChem (CID 11330389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).