ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate

C22H32O4Si — CID 135026288

About ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate

ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate (PubChem CID 135026288) has the molecular formula C22H32O4Si and a molecular weight of 388.58 g/mol. Its IUPAC name is ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate
• PubChem CID: 135026288
• Molecular Formula: C22H32O4Si
• Molecular Weight: 388.58 g/mol
• Exact Mass: 388.21
• IUPAC Name: ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C/C=C/C(=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H32O4Si/c1-8-25-21(24)17(2)13-12-16-19(23)20(18-14-10-9-11-15-18)26-27(6,7)22(3,4)5/h9-16,20H,8H2,1-7H3/b16-12+,17-13+/t20-/m1/s1
• InChIKey: CFYOVCKQNXZTNN-CEBOVBPNSA-N
• XLogP: 5.38
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.58
LogP ≤ 5	5.38
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate (CID 135026288) is ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/C(=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate?

The InChIKey is CFYOVCKQNXZTNN-CEBOVBPNSA-N. The full InChI is InChI=1S/C22H32O4Si/c1-8-25-21(24)17(2)13-12-16-19(23)20(18-14-10-9-11-15-18)26-27(6,7)22(3,4)5/h9-16,20H,8H2,1-7H3/b16-12+,17-13+/t20-/m1/s1.

What are the key properties of ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate?

ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate has a molecular weight of 388.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate is sourced from PubChem (CID 135026288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).