[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate

C14H18INO7S — CID 126664112

IUPAC[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
SMILESC[C@@](I)(C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2)C1CN1
InChIInChI=1S/C14H18INO7S/c1-14(15,9-4-16-9)13(18)21-5-10(17)22-11-6-2-7-8(3-6)24(19,20)23-12(7)11/h6-9,11-12,16H,2-5H2,1H3/t6?,7?,8?,9?,11?,12?,14-/m0/s1
InChIKeyQVMWCPOKPCCFPO-OZUSSTPLSA-N
MW471.27 g/mol
LogP-0.26
Rot. Bonds5

About [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate

[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate (PubChem CID 126664112) has the molecular formula C14H18INO7S and a molecular weight of 471.27 g/mol. Its IUPAC name is [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate.

Molecular Properties

Compound Name[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
PubChem CID126664112
Molecular FormulaC14H18INO7S
Molecular Weight471.27 g/mol
Exact Mass470.98
IUPAC Name[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
SMILESC[C@@](I)(C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2)C1CN1
InChIInChI=1S/C14H18INO7S/c1-14(15,9-4-16-9)13(18)21-5-10(17)22-11-6-2-7-8(3-6)24(19,20)23-12(7)11/h6-9,11-12,16H,2-5H2,1H3/t6?,7?,8?,9?,11?,12?,14-/m0/s1
InChIKeyQVMWCPOKPCCFPO-OZUSSTPLSA-N
XLogP-0.26
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate?
The IUPAC name of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate (CID 126664112) is [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate.
What is the SMILES notation for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate?
The canonical SMILES for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate is C[C@@](I)(C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2)C1CN1.
What is the InChIKey of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate?
The InChIKey is QVMWCPOKPCCFPO-OZUSSTPLSA-N. The full InChI is InChI=1S/C14H18INO7S/c1-14(15,9-4-16-9)13(18)21-5-10(17)22-11-6-2-7-8(3-6)24(19,20)23-12(7)11/h6-9,11-12,16H,2-5H2,1H3/t6?,7?,8?,9?,11?,12?,14-/m0/s1.
What are the key properties of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate?
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate has a molecular weight of 471.27 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate is sourced from PubChem (CID 126664112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).