ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate

C30H24I4O9 — CID 139620188

About ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate

ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate (PubChem CID 139620188) has the molecular formula C30H24I4O9 and a molecular weight of 1036.13 g/mol. Its IUPAC name is ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate.

Molecular Properties

• Compound Name: ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate
• PubChem CID: 139620188
• Molecular Formula: C30H24I4O9
• Molecular Weight: 1036.13 g/mol
• Exact Mass: 1035.76
• IUPAC Name: ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate
• SMILES: CC(C)(C)OOC(=O)c1c(I)cc2c(c1I)Oc1c(cc(I)c(C(=O)OOC(C)(C)C)c1I)C21OC(=O)c2ccccc21
• InChI: InChI=1S/C30H24I4O9/c1-28(2,3)42-40-26(36)19-17(31)11-15-23(21(19)33)38-24-16(30(15)14-10-8-7-9-13(14)25(35)39-30)12-18(32)20(22(24)34)27(37)41-43-29(4,5)6/h7-12H,1-6H3
• InChIKey: PVJSZICWSUOBOE-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.13
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate?

The IUPAC name of ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate (CID 139620188) is ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate.

What is the SMILES notation for ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate?

The canonical SMILES for ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate is CC(C)(C)OOC(=O)c1c(I)cc2c(c1I)Oc1c(cc(I)c(C(=O)OOC(C)(C)C)c1I)C21OC(=O)c2ccccc21.

What is the InChIKey of ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate?

The InChIKey is PVJSZICWSUOBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24I4O9/c1-28(2,3)42-40-26(36)19-17(31)11-15-23(21(19)33)38-24-16(30(15)14-10-8-7-9-13(14)25(35)39-30)12-18(32)20(22(24)34)27(37)41-43-29(4,5)6/h7-12H,1-6H3.

What are the key properties of ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate?

ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate has a molecular weight of 1036.13 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate is sourced from PubChem (CID 139620188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).