About methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate
methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate (PubChem CID 70604318) has the molecular formula C26H48O7Si
and a molecular weight of 500.75 g/mol. Its IUPAC name is methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate.
Molecular Properties
| Compound Name | methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate |
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| PubChem CID | 70604318 |
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| Molecular Formula | C26H48O7Si |
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| Molecular Weight | 500.75 g/mol |
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| Exact Mass | 500.32 |
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| IUPAC Name | methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate |
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| SMILES | CCOC(C)OCCCCCCC=C[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C)C[C@H]1OC(C)OCC |
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| InChI | InChI=1S/C26H48O7Si/c1-9-29-20(3)31-18-16-14-12-11-13-15-17-22-23(32-21(4)30-10-2)19-24(33-34(6,7)8)25(22)26(27)28-5/h15,17,20-23H,9-14,16,18-19H2,1-8H3/t20?,21?,22-,23+/m0/s1 |
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| InChIKey | BKXDXYHQHKCFTB-ZSTXGWIISA-N |
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| XLogP | 5.96 |
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| TPSA | 72.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.75 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate (CID 70604318) is methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate is CCOC(C)OCCCCCCC=C[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C)C[C@H]1OC(C)OCC.
What is the InChIKey of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
The InChIKey is BKXDXYHQHKCFTB-ZSTXGWIISA-N. The full InChI is InChI=1S/C26H48O7Si/c1-9-29-20(3)31-18-16-14-12-11-13-15-17-22-23(32-21(4)30-10-2)19-24(33-34(6,7)8)25(22)26(27)28-5/h15,17,20-23H,9-14,16,18-19H2,1-8H3/t20?,21?,22-,23+/m0/s1.
What are the key properties of methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate?
methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate has a molecular weight of 500.75 g/mol, XLogP of 5.96, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate is sourced from PubChem (CID 70604318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).