About octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate (PubChem CID 10972188) has the molecular formula C25H46O4Si
and a molecular weight of 438.73 g/mol. Its IUPAC name is octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate.
Molecular Properties
| Compound Name | octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate |
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| PubChem CID | 10972188 |
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| Molecular Formula | C25H46O4Si |
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| Molecular Weight | 438.73 g/mol |
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| Exact Mass | 438.32 |
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| IUPAC Name | octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate |
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| SMILES | C=C1CCO[C@@H](C/C(C)=C/C(=O)OCCCCCCCC)[C@@H]1O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C25H46O4Si/c1-9-10-11-12-13-14-16-28-23(26)19-20(2)18-22-24(21(3)15-17-27-22)29-30(7,8)25(4,5)6/h19,22,24H,3,9-18H2,1-2,4-8H3/b20-19+/t22-,24+/m0/s1 |
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| InChIKey | LBOAKNVEUXSXKX-UHTTVRSFSA-N |
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| XLogP | 6.96 |
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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 | 12 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 438.73 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate (CID 10972188) is octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate is C=C1CCO[C@@H](C/C(C)=C/C(=O)OCCCCCCCC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is LBOAKNVEUXSXKX-UHTTVRSFSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-9-10-11-12-13-14-16-28-23(26)19-20(2)18-22-24(21(3)15-17-27-22)29-30(7,8)25(4,5)6/h19,22,24H,3,9-18H2,1-2,4-8H3/b20-19+/t22-,24+/m0/s1.
What are the key properties of octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate?
octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 438.73 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10972188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).