[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate

C12H11NO8S — CID 59623213

IUPAC[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILES[C-]#[N+]C1C2OC3C1OS(=O)(=O)C3C2OC(=O)COC(=O)C=C
InChIInChI=1S/C12H11NO8S/c1-3-5(14)18-4-6(15)19-10-8-7(13-2)9-11(20-8)12(10)22(16,17)21-9/h3,7-12H,1,4H2
InChIKeyXLKHTNIOBGNXAJ-UHFFFAOYSA-N
MW329.29 g/mol
LogP-1.21
Rot. Bonds4

About [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 59623213) has the molecular formula C12H11NO8S and a molecular weight of 329.29 g/mol. Its IUPAC name is [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID59623213
Molecular FormulaC12H11NO8S
Molecular Weight329.29 g/mol
Exact Mass329.02
IUPAC Name[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILES[C-]#[N+]C1C2OC3C1OS(=O)(=O)C3C2OC(=O)COC(=O)C=C
InChIInChI=1S/C12H11NO8S/c1-3-5(14)18-4-6(15)19-10-8-7(13-2)9-11(20-8)12(10)22(16,17)21-9/h3,7-12H,1,4H2
InChIKeyXLKHTNIOBGNXAJ-UHFFFAOYSA-N
XLogP-1.21
TPSA109.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate with MolForge

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Related Compounds

[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623140
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623074
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59623279
[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 88872558
[2-(1,4-dioxocan-2-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638041
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 123164190
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]non-2-en-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 87280289
[2-(4-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] prop-2-enoate
CID 123601324
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58165619

Frequently Asked Questions

What is the IUPAC name of [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate (CID 59623213) is [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate is [C-]#[N+]C1C2OC3C1OS(=O)(=O)C3C2OC(=O)COC(=O)C=C.
What is the InChIKey of [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is XLKHTNIOBGNXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S/c1-3-5(14)18-4-6(15)19-10-8-7(13-2)9-11(20-8)12(10)22(16,17)21-9/h3,7-12H,1,4H2.
What are the key properties of [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 329.29 g/mol, XLogP of -1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-isocyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 59623213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).