About [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (PubChem CID 90700682) has the molecular formula C27H56O3Si2
and a molecular weight of 484.91 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.
Molecular Properties
| Compound Name | [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate |
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| PubChem CID | 90700682 |
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| Molecular Formula | C27H56O3Si2 |
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| Molecular Weight | 484.91 g/mol |
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| Exact Mass | 484.38 |
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| IUPAC Name | [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate |
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| SMILES | CC(C)C=CC(CCCO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C27H56O3Si2/c1-21(2)17-18-23(16-15-19-29-31(11,12)26(5,6)7)24(20-22(3)4)25(28)30-32(13,14)27(8,9)10/h17-18,21-24H,15-16,19-20H2,1-14H3/t23?,24-/m1/s1 |
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| InChIKey | XUWOAQHKFHWYSO-XMMISQBUSA-N |
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| XLogP | 8.83 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.91 |
| LogP ≤ 5 | 8.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (CID 90700682) is [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is CC(C)C=CC(CCCO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?
The InChIKey is XUWOAQHKFHWYSO-XMMISQBUSA-N. The full InChI is InChI=1S/C27H56O3Si2/c1-21(2)17-18-23(16-15-19-29-31(11,12)26(5,6)7)24(20-22(3)4)25(28)30-32(13,14)27(8,9)10/h17-18,21-24H,15-16,19-20H2,1-14H3/t23?,24-/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?
[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate has a molecular weight of 484.91 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is sourced from PubChem (CID 90700682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).