[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate

C12H12INO6 — CID 163550920

IUPAC[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
SMILES[H]/N=C(\I)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H12INO6/c13-10(14)12(17)18-3-7(15)19-8-4-1-5-6(2-4)11(16)20-9(5)8/h4-6,8-9,14H,1-3H2/b14-10-
InChIKeyFIZNIUYPMDCMMS-UVTDQMKNSA-N
MW393.13 g/mol
LogP0.44
Rot. Bonds4

About [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate

[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate (PubChem CID 163550920) has the molecular formula C12H12INO6 and a molecular weight of 393.13 g/mol. Its IUPAC name is [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate.

Molecular Properties

Compound Name[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
PubChem CID163550920
Molecular FormulaC12H12INO6
Molecular Weight393.13 g/mol
Exact Mass392.97
IUPAC Name[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate
SMILES[H]/N=C(\I)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H12INO6/c13-10(14)12(17)18-3-7(15)19-8-4-1-5-6(2-4)11(16)20-9(5)8/h4-6,8-9,14H,1-3H2/b14-10-
InChIKeyFIZNIUYPMDCMMS-UVTDQMKNSA-N
XLogP0.44
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.13
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate with MolForge

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Launch Full Analysis

Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186168
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-piperidin-1-ium-1-ylacetate
CID 168743912
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
CID 88573916
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 89057962
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate?
The IUPAC name of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate (CID 163550920) is [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate.
What is the SMILES notation for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate?
The canonical SMILES for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate is [H]/N=C(\I)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate?
The InChIKey is FIZNIUYPMDCMMS-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H12INO6/c13-10(14)12(17)18-3-7(15)19-8-4-1-5-6(2-4)11(16)20-9(5)8/h4-6,8-9,14H,1-3H2/b14-10-.
What are the key properties of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate?
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate has a molecular weight of 393.13 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-imino-2-iodoacetate is sourced from PubChem (CID 163550920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).