About [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
[tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate (PubChem CID 553988) has the molecular formula C27H52O4Si3
and a molecular weight of 524.97 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate.
Molecular Properties
| Compound Name | [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate |
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| PubChem CID | 553988 |
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| Molecular Formula | C27H52O4Si3 |
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| Molecular Weight | 524.97 g/mol |
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| Exact Mass | 524.32 |
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| IUPAC Name | [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate |
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| SMILES | CC(C)(C)[Si](C)(C)OC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C27H52O4Si3/c1-25(2,3)32(10,11)29-22-18-16-21(17-19-22)20-23(30-33(12,13)26(4,5)6)24(28)31-34(14,15)27(7,8)9/h16-19,23H,20H2,1-15H3 |
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| InChIKey | PUXQURXXIQTAIM-UHFFFAOYSA-N |
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| XLogP | 8.55 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.97 |
| LogP ≤ 5 | 8.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate (CID 553988) is [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate is CC(C)(C)[Si](C)(C)OC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The InChIKey is PUXQURXXIQTAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4Si3/c1-25(2,3)32(10,11)29-22-18-16-21(17-19-22)20-23(30-33(12,13)26(4,5)6)24(28)31-34(14,15)27(7,8)9/h16-19,23H,20H2,1-15H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
[tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate has a molecular weight of 524.97 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate is sourced from PubChem (CID 553988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).