[4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium

C30H25O7S+ — CID 58372264

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
• PubChem CID: 58372264
• Molecular Formula: C30H25O7S+
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.13
• IUPAC Name: [4-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyphenyl]-diphenylsulfanium
• SMILES: C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• 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
• InChIKey: IZZRIBPCJRPRJN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).