(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H11I3O5 — CID 164765874

IUPAC(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C15H11I3O5/c16-4-1-7(17)13(8(18)2-4)23-14(20)9-5-3-6-10(9)15(21)22-12(6)11(5)19/h1-2,5-6,9-12,19H,3H2
InChIKeyUANLCBZLVXTCCE-UHFFFAOYSA-N
MW651.96 g/mol
LogP2.57
Rot. Bonds2

About (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 164765874) has the molecular formula C15H11I3O5 and a molecular weight of 651.96 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID164765874
Molecular FormulaC15H11I3O5
Molecular Weight651.96 g/mol
Exact Mass651.77
IUPAC Name(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C15H11I3O5/c16-4-1-7(17)13(8(18)2-4)23-14(20)9-5-3-6-10(9)15(21)22-12(6)11(5)19/h1-2,5-6,9-12,19H,3H2
InChIKeyUANLCBZLVXTCCE-UHFFFAOYSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 164765874) is (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UANLCBZLVXTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I3O5/c16-4-1-7(17)13(8(18)2-4)23-14(20)9-5-3-6-10(9)15(21)22-12(6)11(5)19/h1-2,5-6,9-12,19H,3H2.
What are the key properties of (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 651.96 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 164765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).