About [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate
[(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate (PubChem CID 10071254) has the molecular formula C21H33FO6Si
and a molecular weight of 428.57 g/mol. Its IUPAC name is [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate.
Molecular Properties
| Compound Name | [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate |
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| PubChem CID | 10071254 |
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| Molecular Formula | C21H33FO6Si |
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| Molecular Weight | 428.57 g/mol |
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| Exact Mass | 428.20 |
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| IUPAC Name | [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate |
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| SMILES | CC(C)[Si](O/C=C/CCCF)(OCC[C@H](C)OC(=O)c1cccoc1=O)C(C)C |
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| InChI | InChI=1S/C21H33FO6Si/c1-16(2)29(17(3)4,26-14-8-6-7-12-22)27-15-11-18(5)28-21(24)19-10-9-13-25-20(19)23/h8-10,13-14,16-18H,6-7,11-12,15H2,1-5H3/b14-8+/t18-/m0/s1 |
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| InChIKey | ZSLYHYFXJABNGK-QKAYDNCFSA-N |
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| XLogP | 5.13 |
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| TPSA | 74.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.57 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The IUPAC name of [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate (CID 10071254) is [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate.
What is the SMILES notation for [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The canonical SMILES for [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate is CC(C)[Si](O/C=C/CCCF)(OCC[C@H](C)OC(=O)c1cccoc1=O)C(C)C.
What is the InChIKey of [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
The InChIKey is ZSLYHYFXJABNGK-QKAYDNCFSA-N. The full InChI is InChI=1S/C21H33FO6Si/c1-16(2)29(17(3)4,26-14-8-6-7-12-22)27-15-11-18(5)28-21(24)19-10-9-13-25-20(19)23/h8-10,13-14,16-18H,6-7,11-12,15H2,1-5H3/b14-8+/t18-/m0/s1.
What are the key properties of [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate?
[(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[(E)-5-fluoropent-1-enoxy]-di(propan-2-yl)silyl]oxybutan-2-yl] 2-oxopyran-3-carboxylate is sourced from PubChem (CID 10071254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).