About 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (PubChem CID 162900309) has the molecular formula C21H26O6
and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.
Molecular Properties
| Compound Name | 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal |
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| PubChem CID | 162900309 |
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| Molecular Formula | C21H26O6 |
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| Molecular Weight | 374.43 g/mol |
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| Exact Mass | 374.17 |
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| IUPAC Name | 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal |
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| SMILES | CO[C@@](C)(/C=C1/C=C(C)C(=O)O1)C[C@H]1C=C(CCC(C=O)=C(C)C)C(=O)O1 |
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| InChI | InChI=1S/C21H26O6/c1-13(2)16(12-22)7-6-15-9-18(27-20(15)24)11-21(4,25-5)10-17-8-14(3)19(23)26-17/h8-10,12,18H,6-7,11H2,1-5H3/b17-10-/t18-,21+/m1/s1 |
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| InChIKey | MSDPTAGLGJLKRT-NRASONNRSA-N |
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| XLogP | 3.34 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 27 |
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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 | 374.43 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The IUPAC name of 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (CID 162900309) is 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is CO[C@@](C)(/C=C1/C=C(C)C(=O)O1)C[C@H]1C=C(CCC(C=O)=C(C)C)C(=O)O1.
What is the InChIKey of 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The InChIKey is MSDPTAGLGJLKRT-NRASONNRSA-N. The full InChI is InChI=1S/C21H26O6/c1-13(2)16(12-22)7-6-15-9-18(27-20(15)24)11-21(4,25-5)10-17-8-14(3)19(23)26-17/h8-10,12,18H,6-7,11H2,1-5H3/b17-10-/t18-,21+/m1/s1.
What are the key properties of 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal has a molecular weight of 374.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[(2R,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is sourced from PubChem (CID 162900309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).