2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

C22H43IO3Si2 — CID 10875196

About 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (PubChem CID 10875196) has the molecular formula C22H43IO3Si2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• PubChem CID: 10875196
• Molecular Formula: C22H43IO3Si2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• SMILES: CC(C)[Si](O[C@@H](/C=C/I)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H43IO3Si2/c1-17(2)28(18(3)4,19(5)6)26-21(13-14-23)20(7)11-12-22(24)25-15-16-27(8,9)10/h11-14,17-21H,15-16H2,1-10H3/b12-11+,14-13+/t20-,21-/m0/s1
• InChIKey: JSQBOMXMLBKXNC-MJZMEJJMSA-N
• XLogP: 7.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The IUPAC name of 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (CID 10875196) is 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

What is the SMILES notation for 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The canonical SMILES for 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is CC(C)[Si](O[C@@H](/C=C/I)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The InChIKey is JSQBOMXMLBKXNC-MJZMEJJMSA-N. The full InChI is InChI=1S/C22H43IO3Si2/c1-17(2)28(18(3)4,19(5)6)26-21(13-14-23)20(7)11-12-22(24)25-15-16-27(8,9)10/h11-14,17-21H,15-16H2,1-10H3/b12-11+,14-13+/t20-,21-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate has a molecular weight of 538.66 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is sourced from PubChem (CID 10875196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).