About [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium
[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium (PubChem CID 58372264) has the molecular formula C30H25O7S+
and a molecular weight of 529.59 g/mol. Its IUPAC name is [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium |
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| PubChem CID | 58372264 |
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| Molecular Formula | C30H25O7S+ |
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| Molecular Weight | 529.59 g/mol |
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| Exact Mass | 529.13 |
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| IUPAC Name | [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium |
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| SMILES | C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C30H25O7S/c1-17(2)28(31)36-26-24-22(23-25(35-24)27(26)37-30(23)33)29(32)34-18-13-15-21(16-14-18)38(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22-27H,1H2,2H3/q+1 |
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| InChIKey | IZZRIBPCJRPRJN-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.59 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium (CID 58372264) is [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is IZZRIBPCJRPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O7S/c1-17(2)28(31)36-26-24-22(23-25(35-24)27(26)37-30(23)33)29(32)34-18-13-15-21(16-14-18)38(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22-27H,1H2,2H3/q+1.
What are the key properties of [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium?
[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 529.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 58372264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).