About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (PubChem CID 102325931) has the molecular formula C20H34O5Si
and a molecular weight of 382.57 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.
Molecular Properties
| Compound Name | [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate |
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| PubChem CID | 102325931 |
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| Molecular Formula | C20H34O5Si |
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| Molecular Weight | 382.57 g/mol |
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| Exact Mass | 382.22 |
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| IUPAC Name | [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate |
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| SMILES | C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1CO |
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| InChI | InChI=1S/C20H34O5Si/c1-8-9-10-11-18(22)24-16(12-15(2)19-17(13-21)25-19)14-23-26(6,7)20(3,4)5/h16-17,19,21H,2,10-14H2,1,3-7H3/t16-,17+,19+/m0/s1 |
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| InChIKey | OQJJHNVFUNKXOV-YQVWRLOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 68.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 382.57 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (CID 102325931) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1CO.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The InChIKey is OQJJHNVFUNKXOV-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-8-9-10-11-18(22)24-16(12-15(2)19-17(13-21)25-19)14-23-26(6,7)20(3,4)5/h16-17,19,21H,2,10-14H2,1,3-7H3/t16-,17+,19+/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate has a molecular weight of 382.57 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is sourced from PubChem (CID 102325931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).