5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H8I3O7- — CID 140821762

IUPAC5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C15H9I3O7/c16-3-1-4(8(18)5(17)2-3)14(21)24-11-9-6(13(19)20)7-10(23-9)12(11)25-15(7)22/h1-2,6-7,9-12H,(H,19,20)/p-1
InChIKeyVEXHQCOILSXDOT-UHFFFAOYSA-M
MW680.93 g/mol
LogP0.71
Rot. Bonds3

About 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 140821762) has the molecular formula C15H8I3O7- and a molecular weight of 680.93 g/mol. Its IUPAC name is 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID140821762
Molecular FormulaC15H8I3O7-
Molecular Weight680.93 g/mol
Exact Mass680.74
IUPAC Name5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C15H9I3O7/c16-3-1-4(8(18)5(17)2-3)14(21)24-11-9-6(13(19)20)7-10(23-9)12(11)25-15(7)22/h1-2,6-7,9-12H,(H,19,20)/p-1
InChIKeyVEXHQCOILSXDOT-UHFFFAOYSA-M
XLogP0.71
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.93
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 140821762) is 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is VEXHQCOILSXDOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9I3O7/c16-3-1-4(8(18)5(17)2-3)14(21)24-11-9-6(13(19)20)7-10(23-9)12(11)25-15(7)22/h1-2,6-7,9-12H,(H,19,20)/p-1.
What are the key properties of 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 680.93 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 140821762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).