2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C16H12I2O8 — CID 164765859

IUPAC2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(Oc1cc(I)c(O)cc1I)OC1C2CC3C1OC(=O)C3C2C(=O)O
InChIInChI=1S/C16H12I2O8/c17-6-3-9(7(18)2-8(6)19)24-16(23)26-13-4-1-5-11(10(4)14(20)21)15(22)25-12(5)13/h2-5,10-13,19H,1H2,(H,20,21)
InChIKeyTYRRLNGMAFKFED-UHFFFAOYSA-N
MW586.07 g/mol
LogP2.38
Rot. Bonds3

About 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 164765859) has the molecular formula C16H12I2O8 and a molecular weight of 586.07 g/mol. Its IUPAC name is 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID164765859
Molecular FormulaC16H12I2O8
Molecular Weight586.07 g/mol
Exact Mass585.86
IUPAC Name2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(Oc1cc(I)c(O)cc1I)OC1C2CC3C1OC(=O)C3C2C(=O)O
InChIInChI=1S/C16H12I2O8/c17-6-3-9(7(18)2-8(6)19)24-16(23)26-13-4-1-5-11(10(4)14(20)21)15(22)25-12(5)13/h2-5,10-13,19H,1H2,(H,20,21)
InChIKeyTYRRLNGMAFKFED-UHFFFAOYSA-N
XLogP2.38
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.07
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
[(1S,2S,3S,6R,7R,9R)-9-carboxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]-chloromercury
CID 23270324
4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate
CID 153287426
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154609616
(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 164765874
4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531209
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 16763319

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 164765859) is 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(Oc1cc(I)c(O)cc1I)OC1C2CC3C1OC(=O)C3C2C(=O)O.
What is the InChIKey of 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is TYRRLNGMAFKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12I2O8/c17-6-3-9(7(18)2-8(6)19)24-16(23)26-13-4-1-5-11(10(4)14(20)21)15(22)25-12(5)13/h2-5,10-13,19H,1H2,(H,20,21).
What are the key properties of 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 586.07 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 164765859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).