[(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate

C38H78O5Si3 — CID 25108330

About [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate

[(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate (PubChem CID 25108330) has the molecular formula C38H78O5Si3 and a molecular weight of 699.30 g/mol. Its IUPAC name is [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate
• PubChem CID: 25108330
• Molecular Formula: C38H78O5Si3
• Molecular Weight: 699.30 g/mol
• Exact Mass: 698.52
• IUPAC Name: [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate
• SMILES: C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](COC(=O)C(C)(C)C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C38H78O5Si3/c1-17-27-28-31(11)35(42-45(21-5,22-6)23-7)33(13)36(43-46(24-8,25-9)26-10)32(12)29-34(30-40-37(39)38(14,15)16)41-44(18-2,19-3)20-4/h17,27-28,31-36H,1,18-26,29-30H2,2-16H3/b28-27-/t31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: IEONHYCAOHZOLP-GCCVFFOUSA-N
• XLogP: 11.79
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.30
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate (CID 25108330) is [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate is C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](COC(=O)C(C)(C)C)O[Si](CC)(CC)CC.

What is the InChIKey of [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate?

The InChIKey is IEONHYCAOHZOLP-GCCVFFOUSA-N. The full InChI is InChI=1S/C38H78O5Si3/c1-17-27-28-31(11)35(42-45(21-5,22-6)23-7)33(13)36(43-46(24-8,25-9)26-10)32(12)29-34(30-40-37(39)38(14,15)16)41-44(18-2,19-3)20-4/h17,27-28,31-36H,1,18-26,29-30H2,2-16H3/b28-27-/t31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate?

[(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate has a molecular weight of 699.30 g/mol, XLogP of 11.79, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S,6R,7S,8S,9Z)-4,6,8-trimethyl-2,5,7-tris(triethylsilyloxy)dodeca-9,11-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 25108330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).