[(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C36H43F3O4Si — CID 102576291

About [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102576291) has the molecular formula C36H43F3O4Si and a molecular weight of 624.82 g/mol. Its IUPAC name is [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 102576291
• Molecular Formula: C36H43F3O4Si
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.29
• IUPAC Name: [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H](CC=C(C)C)/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C36H43F3O4Si/c1-27(2)23-24-32(43-33(40)35(41-7,36(37,38)39)29-17-11-8-12-18-29)28(3)25-26-42-44(34(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-23,25,32H,24,26H2,1-7H3/b28-25+/t32-,35-/m1/s1
• InChIKey: XRIRKIWYRSZJDJ-JMXQRWCPSA-N
• XLogP: 7.88
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	7.88
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'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102576291) is [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H](CC=C(C)C)/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is XRIRKIWYRSZJDJ-JMXQRWCPSA-N. The full InChI is InChI=1S/C36H43F3O4Si/c1-27(2)23-24-32(43-33(40)35(41-7,36(37,38)39)29-17-11-8-12-18-29)28(3)25-26-42-44(34(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-23,25,32H,24,26H2,1-7H3/b28-25+/t32-,35-/m1/s1.

What are the key properties of [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 624.82 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102576291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).