About [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
[(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 10941964) has the molecular formula C59H79NO4Si
and a molecular weight of 894.37 g/mol. Its IUPAC name is [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate |
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| PubChem CID | 10941964 |
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| Molecular Formula | C59H79NO4Si |
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| Molecular Weight | 894.37 g/mol |
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| Exact Mass | 893.58 |
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| IUPAC Name | [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
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| InChI | InChI=1S/C59H79NO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-46-57(61)64-54(50-62-59(51-36-25-20-26-37-51,52-38-27-21-28-39-52)53-40-29-22-30-41-53)49-60(5)47-48-63-65(58(2,3)4,55-42-31-23-32-43-55)56-44-33-24-34-45-56/h13-14,20-34,36-45,54H,6-12,15-19,35,46-50H2,1-5H3/b14-13-/t54-/m0/s1 |
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| InChIKey | KNUUPJAWZDJJNA-ZLEMSDOHSA-N |
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| XLogP | 13.45 |
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| TPSA | 48.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 894.37 |
| LogP ≤ 5 | 13.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate (CID 10941964) is [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is KNUUPJAWZDJJNA-ZLEMSDOHSA-N. The full InChI is InChI=1S/C59H79NO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-46-57(61)64-54(50-62-59(51-36-25-20-26-37-51,52-38-27-21-28-39-52)53-40-29-22-30-41-53)49-60(5)47-48-63-65(58(2,3)4,55-42-31-23-32-43-55)56-44-33-24-34-45-56/h13-14,20-34,36-45,54H,6-12,15-19,35,46-50H2,1-5H3/b14-13-/t54-/m0/s1.
What are the key properties of [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
[(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 894.37 g/mol, XLogP of 13.45, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 10941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).