ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

C36H46F2O3Si2 — CID 58461648

About ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (PubChem CID 58461648) has the molecular formula C36H46F2O3Si2 and a molecular weight of 620.93 g/mol. Its IUPAC name is ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

• Compound Name: ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
• PubChem CID: 58461648
• Molecular Formula: C36H46F2O3Si2
• Molecular Weight: 620.93 g/mol
• Exact Mass: 620.30
• IUPAC Name: ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
• SMILES: CCOC(=O)CCCC(F)(F)C#C/C=C/C=C/[C@@H](CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H46F2O3Si2/c1-8-40-34(39)27-19-29-36(37,38)28-18-10-9-13-21-31(22-20-30-42(5,6)7)41-43(35(2,3)4,32-23-14-11-15-24-32)33-25-16-12-17-26-33/h9-17,21,23-26,31H,8,19,22,27,29H2,1-7H3/b10-9+,21-13+/t31-/m0/s1
• InChIKey: NSMMZCLCORVDOZ-GEGGEUSMSA-N
• XLogP: 7.69
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.93
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?

The IUPAC name of ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (CID 58461648) is ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.

What is the SMILES notation for ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?

The canonical SMILES for ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is CCOC(=O)CCCC(F)(F)C#C/C=C/C=C/[C@@H](CC#C[Si](C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?

The InChIKey is NSMMZCLCORVDOZ-GEGGEUSMSA-N. The full InChI is InChI=1S/C36H46F2O3Si2/c1-8-40-34(39)27-19-29-36(37,38)28-18-10-9-13-21-31(22-20-30-42(5,6)7)41-43(35(2,3)4,32-23-14-11-15-24-32)33-25-16-12-17-26-33/h9-17,21,23-26,31H,8,19,22,27,29H2,1-7H3/b10-9+,21-13+/t31-/m0/s1.

What are the key properties of ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?

ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate has a molecular weight of 620.93 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8E,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-5,5-difluoro-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 58461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).