About 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide
2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide (PubChem CID 129295427) has the molecular formula C21H34N2O5
and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide.
Molecular Properties
| Compound Name | 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide |
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| PubChem CID | 129295427 |
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| Molecular Formula | C21H34N2O5 |
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| Molecular Weight | 394.51 g/mol |
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| Exact Mass | 394.25 |
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| IUPAC Name | 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide |
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| SMILES | CNCC(=O)NC(=O)CC1CCC2(CO2)C(C2(C)OC2CC=C(C)C)C1OC |
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| InChI | InChI=1S/C21H34N2O5/c1-13(2)6-7-15-20(3,28-15)19-18(26-5)14(8-9-21(19)12-27-21)10-16(24)23-17(25)11-22-4/h6,14-15,18-19,22H,7-12H2,1-5H3,(H,23,24,25) |
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| InChIKey | YNVJHCCAFFDSEE-UHFFFAOYSA-N |
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| XLogP | 1.56 |
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| TPSA | 92.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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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 | 394.51 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide (CID 129295427) is 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide.
What is the SMILES notation for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The canonical SMILES for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide is CNCC(=O)NC(=O)CC1CCC2(CO2)C(C2(C)OC2CC=C(C)C)C1OC.
What is the InChIKey of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
The InChIKey is YNVJHCCAFFDSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-13(2)6-7-15-20(3,28-15)19-18(26-5)14(8-9-21(19)12-27-21)10-16(24)23-17(25)11-22-4/h6,14-15,18-19,22H,7-12H2,1-5H3,(H,23,24,25).
What are the key properties of 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide?
2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide has a molecular weight of 394.51 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide is sourced from PubChem (CID 129295427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).