2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H10IO6- — CID 154609616

IUPAC2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CI)OC1C2CC3C1OC(=O)C3C2C(=O)[O-]
InChIInChI=1S/C11H11IO6/c12-2-5(13)17-8-3-1-4-7(6(3)10(14)15)11(16)18-9(4)8/h3-4,6-9H,1-2H2,(H,14,15)/p-1
InChIKeyWEXQACJJOZIWOK-UHFFFAOYSA-M
MW365.10 g/mol
LogP-1.11
Rot. Bonds3

About 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 154609616) has the molecular formula C11H10IO6- and a molecular weight of 365.10 g/mol. Its IUPAC name is 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID154609616
Molecular FormulaC11H10IO6-
Molecular Weight365.10 g/mol
Exact Mass364.95
IUPAC Name2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CI)OC1C2CC3C1OC(=O)C3C2C(=O)[O-]
InChIInChI=1S/C11H11IO6/c12-2-5(13)17-8-3-1-4-7(6(3)10(14)15)11(16)18-9(4)8/h3-4,6-9H,1-2H2,(H,14,15)/p-1
InChIKeyWEXQACJJOZIWOK-UHFFFAOYSA-M
XLogP-1.11
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
CID 164747576
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
(9-acetyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(N-phenylanilino)acetate
CID 170264716
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 155399769
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
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
2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918607

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 154609616) is 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(CI)OC1C2CC3C1OC(=O)C3C2C(=O)[O-].
What is the InChIKey of 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is WEXQACJJOZIWOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11IO6/c12-2-5(13)17-8-3-1-4-7(6(3)10(14)15)11(16)18-9(4)8/h3-4,6-9H,1-2H2,(H,14,15)/p-1.
What are the key properties of 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 365.10 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 154609616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).