ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate

C17H30O4Si — CID 134839718

About ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate

ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate (PubChem CID 134839718) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate.

Molecular Properties

• Compound Name: ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
• PubChem CID: 134839718
• Molecular Formula: C17H30O4Si
• Molecular Weight: 326.51 g/mol
• Exact Mass: 326.19
• IUPAC Name: ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C(=C)C(=O)OCC
• InChI: InChI=1S/C17H30O4Si/c1-10-14(21-22(8,9)17(5,6)7)12(3)15(18)13(4)16(19)20-11-2/h10,12,14H,1,4,11H2,2-3,5-9H3/t12-,14+/m0/s1
• InChIKey: AONPJCPWPOAIIN-GXTWGEPZSA-N
• XLogP: 3.89
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate?

The IUPAC name of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate (CID 134839718) is ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate.

What is the SMILES notation for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate?

The canonical SMILES for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C(=C)C(=O)OCC.

What is the InChIKey of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate?

The InChIKey is AONPJCPWPOAIIN-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-10-14(21-22(8,9)17(5,6)7)12(3)15(18)13(4)16(19)20-11-2/h10,12,14H,1,4,11H2,2-3,5-9H3/t12-,14+/m0/s1.

What are the key properties of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate?

ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate has a molecular weight of 326.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate is sourced from PubChem (CID 134839718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).