About 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid
2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid (PubChem CID 24760619) has the molecular formula C23H23NO8
and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid |
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| PubChem CID | 24760619 |
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| Molecular Formula | C23H23NO8 |
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| Molecular Weight | 441.44 g/mol |
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| Exact Mass | 441.14 |
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| IUPAC Name | 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid |
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| SMILES | CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CC(=O)O)C2=O |
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| InChI | InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28) |
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| InChIKey | IMPZRHMUHJDKTE-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 144.60 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 441.44 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid (CID 24760619) is 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid is CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CC(=O)O)C2=O.
What is the InChIKey of 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid?
The InChIKey is IMPZRHMUHJDKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid?
2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid has a molecular weight of 441.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 24760619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).