About methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate
methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate (PubChem CID 10885376) has the molecular formula C23H36O9Si
and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate |
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| PubChem CID | 10885376 |
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| Molecular Formula | C23H36O9Si |
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| Molecular Weight | 484.62 g/mol |
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| Exact Mass | 484.21 |
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| IUPAC Name | methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1oc(=O)c(COCOCC[Si](C)(C)C)c(OC)c1COC1CCCCO1 |
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| InChI | InChI=1S/C23H36O9Si/c1-26-20(24)10-9-19-17(15-31-21-8-6-7-11-30-21)22(27-2)18(23(25)32-19)14-29-16-28-12-13-33(3,4)5/h9-10,21H,6-8,11-16H2,1-5H3/b10-9+ |
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| InChIKey | OMYACLTYXIMORE-MDZDMXLPSA-N |
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| XLogP | 3.71 |
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| TPSA | 102.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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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 | 484.62 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate (CID 10885376) is methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate is COC(=O)/C=C/c1oc(=O)c(COCOCC[Si](C)(C)C)c(OC)c1COC1CCCCO1.
What is the InChIKey of methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate?
The InChIKey is OMYACLTYXIMORE-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H36O9Si/c1-26-20(24)10-9-19-17(15-31-21-8-6-7-11-30-21)22(27-2)18(23(25)32-19)14-29-16-28-12-13-33(3,4)5/h9-10,21H,6-8,11-16H2,1-5H3/b10-9+.
What are the key properties of methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate?
methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate has a molecular weight of 484.62 g/mol, XLogP of 3.71, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-methoxy-3-(oxan-2-yloxymethyl)-6-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyran-2-yl]prop-2-enoate is sourced from PubChem (CID 10885376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).