2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate

C22H42O3Si2 — CID 15834601

About 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate

2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate (PubChem CID 15834601) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate
• PubChem CID: 15834601
• Molecular Formula: C22H42O3Si2
• Molecular Weight: 410.75 g/mol
• Exact Mass: 410.27
• IUPAC Name: 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate
• SMILES: C#C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C22H42O3Si2/c1-12-21(25-27(17(2)3,18(4)5)19(6)7)20(8)13-14-22(23)24-15-16-26(9,10)11/h1,13-14,17-21H,15-16H2,2-11H3/b14-13+/t20-,21-/m0/s1
• InChIKey: XKWLJUJWZZHIMA-UQFLNUTESA-N
• XLogP: 6.25
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate?

The IUPAC name of 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate (CID 15834601) is 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate.

What is the SMILES notation for 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate?

The canonical SMILES for 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate is C#C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate?

The InChIKey is XKWLJUJWZZHIMA-UQFLNUTESA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-12-21(25-27(17(2)3,18(4)5)19(6)7)20(8)13-14-22(23)24-15-16-26(9,10)11/h1,13-14,17-21H,15-16H2,2-11H3/b14-13+/t20-,21-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate?

2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate has a molecular weight of 410.75 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (E,4S,5R)-4-methyl-5-tri(propan-2-yl)silyloxyhept-2-en-6-ynoate is sourced from PubChem (CID 15834601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).