ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate

C21H36O4Si — CID 91241902

About ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate

ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate (PubChem CID 91241902) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate.

Molecular Properties

• Compound Name: ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate
• PubChem CID: 91241902
• Molecular Formula: C21H36O4Si
• Molecular Weight: 380.60 g/mol
• Exact Mass: 380.24
• IUPAC Name: ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate
• SMILES: CCOC(=O)C=CC=CC(C)=C[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H36O4Si/c1-9-24-20(23)13-11-10-12-17(2)16-18(3)19(14-15-22)25-26(7,8)21(4,5)6/h10-13,15-16,18-19H,9,14H2,1-8H3/t18-,19-/m0/s1
• InChIKey: CTRADFYUFXSPEB-OALUTQOASA-N
• XLogP: 5.22
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate?

The IUPAC name of ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate (CID 91241902) is ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate.

What is the SMILES notation for ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate?

The canonical SMILES for ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate is CCOC(=O)C=CC=CC(C)=C[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate?

The InChIKey is CTRADFYUFXSPEB-OALUTQOASA-N. The full InChI is InChI=1S/C21H36O4Si/c1-9-24-20(23)13-11-10-12-17(2)16-18(3)19(14-15-22)25-26(7,8)21(4,5)6/h10-13,15-16,18-19H,9,14H2,1-8H3/t18-,19-/m0/s1.

What are the key properties of ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate?

ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate has a molecular weight of 380.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-11-oxoundeca-2,4,6-trienoate is sourced from PubChem (CID 91241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).