methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate

C21H38O4Si — CID 11394957

About methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate (PubChem CID 11394957) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate.

Molecular Properties

• Compound Name: methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate
• PubChem CID: 11394957
• Molecular Formula: C21H38O4Si
• Molecular Weight: 382.62 g/mol
• Exact Mass: 382.25
• IUPAC Name: methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate
• SMILES: CC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C/C=C(\C)C(=O)OC
• InChI: InChI=1S/C21H38O4Si/c1-11-12-15(2)19(25-26(9,10)21(5,6)7)17(4)18(22)14-13-16(3)20(23)24-8/h12-13,17,19H,11,14H2,1-10H3/b15-12+,16-13+/t17-,19+/m0/s1
• InChIKey: KEGZCIOBWHIGHE-PWTAEQHJSA-N
• XLogP: 5.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate?

The IUPAC name of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate (CID 11394957) is methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate.

What is the SMILES notation for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate?

The canonical SMILES for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate is CC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C/C=C(\C)C(=O)OC.

What is the InChIKey of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate?

The InChIKey is KEGZCIOBWHIGHE-PWTAEQHJSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-11-12-15(2)19(25-26(9,10)21(5,6)7)17(4)18(22)14-13-16(3)20(23)24-8/h12-13,17,19H,11,14H2,1-10H3/b15-12+,16-13+/t17-,19+/m0/s1.

What are the key properties of methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate?

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate has a molecular weight of 382.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxoundeca-2,8-dienoate is sourced from PubChem (CID 11394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).