About (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one
(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one (PubChem CID 58672916) has the molecular formula C26H54O4Si3
and a molecular weight of 514.97 g/mol. Its IUPAC name is (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one.
Molecular Properties
| Compound Name | (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one |
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| PubChem CID | 58672916 |
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| Molecular Formula | C26H54O4Si3 |
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| Molecular Weight | 514.97 g/mol |
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| Exact Mass | 514.33 |
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| IUPAC Name | (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one |
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| SMILES | CC(C)(C)[Si](C)(C)OC/C=C1\C(O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-17-16-21-22(29-32(12,13)25(4,5)6)18-20(27)19-23(21)30-33(14,15)26(7,8)9/h16,22-23H,17-19H2,1-15H3/b21-16-/t22-,23?/m1/s1 |
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| InChIKey | QIPOMEGWJANYLJ-NGIMHMPTSA-N |
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| XLogP | 8.08 |
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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 | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.97 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The IUPAC name of (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one (CID 58672916) is (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one.
What is the SMILES notation for (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The canonical SMILES for (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC/C=C1\C(O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
The InChIKey is QIPOMEGWJANYLJ-NGIMHMPTSA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-17-16-21-22(29-32(12,13)25(4,5)6)18-20(27)19-23(21)30-33(14,15)26(7,8)9/h16,22-23H,17-19H2,1-15H3/b21-16-/t22-,23?/m1/s1.
What are the key properties of (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one?
(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one has a molecular weight of 514.97 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]cyclohexan-1-one is sourced from PubChem (CID 58672916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).