[(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C44H59F3O5Si — CID 23242142

About [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23242142) has the molecular formula C44H59F3O5Si and a molecular weight of 753.03 g/mol. Its IUPAC name is [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 23242142
• Molecular Formula: C44H59F3O5Si
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.41
• IUPAC Name: [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CC/C=C/C(CC)C[C@@](O)(/C=C(/CC)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)CC
• InChI: InChI=1S/C44H59F3O5Si/c1-9-13-23-34(10-2)32-42(49,12-4)33-35(11-3)39(52-40(48)43(50-8,44(45,46)47)36-24-17-14-18-25-36)30-31-51-53(41(5,6)7,37-26-19-15-20-27-37)38-28-21-16-22-29-38/h13-29,33-34,39,49H,9-12,30-32H2,1-8H3/b23-13+,35-33-/t34?,39-,42+,43-/m0/s1
• InChIKey: ZZOOWGPSLPWZAH-NLEGPWAGSA-N
• XLogP: 9.83
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23242142) is [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC/C=C/C(CC)C[C@@](O)(/C=C(/CC)[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)CC.

What is the InChIKey of [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is ZZOOWGPSLPWZAH-NLEGPWAGSA-N. The full InChI is InChI=1S/C44H59F3O5Si/c1-9-13-23-34(10-2)32-42(49,12-4)33-35(11-3)39(52-40(48)43(50-8,44(45,46)47)36-24-17-14-18-25-36)30-31-51-53(41(5,6)7,37-26-19-15-20-27-37)38-28-21-16-22-29-38/h13-29,33-34,39,49H,9-12,30-32H2,1-8H3/b23-13+,35-33-/t34?,39-,42+,43-/m0/s1.

What are the key properties of [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 753.03 g/mol, XLogP of 9.83, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4Z,6R,8R,9E)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8-triethyl-6-hydroxydodeca-4,9-dien-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23242142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).