About [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate (PubChem CID 54688484) has the molecular formula C32H40N2O7S2
and a molecular weight of 628.81 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate.
Molecular Properties
| Compound Name | [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate |
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| PubChem CID | 54688484 |
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| Molecular Formula | C32H40N2O7S2 |
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| Molecular Weight | 628.81 g/mol |
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| Exact Mass | 628.23 |
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| IUPAC Name | [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate |
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| SMILES | Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cn(C)cn1 |
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| InChI | InChI=1S/C32H40N2O7S2/c1-20(2)16-32(13-12-22-8-10-23(35)11-9-22)17-25(36)29(30(37)40-32)42-27-14-21(3)26(15-24(27)31(4,5)6)41-43(38,39)28-18-34(7)19-33-28/h8-11,14-15,18-20,35-36H,12-13,16-17H2,1-7H3 |
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| InChIKey | RINGKEREANBGID-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 127.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.81 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Analyze [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate?
The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate (CID 54688484) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate.
What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate?
The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate?
The InChIKey is RINGKEREANBGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7S2/c1-20(2)16-32(13-12-22-8-10-23(35)11-9-22)17-25(36)29(30(37)40-32)42-27-14-21(3)26(15-24(27)31(4,5)6)41-43(38,39)28-18-34(7)19-33-28/h8-11,14-15,18-20,35-36H,12-13,16-17H2,1-7H3.
What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate?
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate has a molecular weight of 628.81 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate is sourced from PubChem (CID 54688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).