About methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate (PubChem CID 24861908) has the molecular formula C24H24O10S
and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate.
Molecular Properties
| Compound Name | methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate |
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| PubChem CID | 24861908 |
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| Molecular Formula | C24H24O10S |
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| Molecular Weight | 504.51 g/mol |
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| Exact Mass | 504.11 |
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| IUPAC Name | methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate |
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| SMILES | COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OS(=O)(=O)O)=C1c1ccc(O)cc1 |
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| InChI | InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(28)32-3)20(16-7-9-18(25)10-8-16)21(22(27)33-24)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1 |
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| InChIKey | QRQVCSIFYBTLJW-XMMPIXPASA-N |
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| XLogP | 2.85 |
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| TPSA | 156.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.51 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate?
The IUPAC name of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate (CID 24861908) is methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OS(=O)(=O)O)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate?
The InChIKey is QRQVCSIFYBTLJW-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(28)32-3)20(16-7-9-18(25)10-8-16)21(22(27)33-24)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate?
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate is sourced from PubChem (CID 24861908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).