About 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 6438524) has the molecular formula C22H23NO7
and a molecular weight of 413.43 g/mol. Its IUPAC name is 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
Molecular Properties
| Compound Name | 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
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| PubChem CID | 6438524 |
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| Molecular Formula | C22H23NO7 |
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| Molecular Weight | 413.43 g/mol |
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| Exact Mass | 413.15 |
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| IUPAC Name | 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
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| SMILES | CC/C=C/C1OC1C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O |
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| InChI | InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5+ |
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| InChIKey | UCUHTBUWKCQZNJ-VZUCSPMQSA-N |
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| XLogP | 1.05 |
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| TPSA | 114.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 413.43 |
| LogP ≤ 5 | 1.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 6438524) is 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C/C1OC1C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O.
What is the InChIKey of 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is UCUHTBUWKCQZNJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5+.
What are the key properties of 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 413.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 6438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).