About [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate
[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 10627315) has the molecular formula C29H33F3O6SSi
and a molecular weight of 594.72 g/mol. Its IUPAC name is [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate |
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| PubChem CID | 10627315 |
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| Molecular Formula | C29H33F3O6SSi |
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| Molecular Weight | 594.72 g/mol |
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| Exact Mass | 594.17 |
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| IUPAC Name | [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate |
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| SMILES | COc1cc(C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO)ccc1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C29H33F3O6SSi/c1-28(2,3)40(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-18-17-23(21-33)19-22-15-16-26(27(20-22)36-4)38-39(34,35)29(30,31)32/h5-17,20,33H,18-19,21H2,1-4H3/b23-17- |
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| InChIKey | HEWOUZLNNFQWJW-QJOMJCCJSA-N |
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| XLogP | 4.96 |
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| TPSA | 82.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 594.72 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate (CID 10627315) is [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate is COc1cc(C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is HEWOUZLNNFQWJW-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H33F3O6SSi/c1-28(2,3)40(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-18-17-23(21-33)19-22-15-16-26(27(20-22)36-4)38-39(34,35)29(30,31)32/h5-17,20,33H,18-19,21H2,1-4H3/b23-17-.
What are the key properties of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 594.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10627315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).