[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

C12H14O8S — CID 59623279

IUPAC[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
SMILESC=CC(=O)OCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2
InChIInChI=1S/C12H14O8S/c1-3-8(13)17-5-9(14)19-12(2)7-4-6-10(18-7)11(12)21(15,16)20-6/h3,6-7,10-11H,1,4-5H2,2H3
InChIKeyNWNGFFBHPLCHKQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.71
Rot. Bonds4

About [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

[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 (PubChem CID 59623279) has the molecular formula C12H14O8S and a molecular weight of 318.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59623279
Molecular FormulaC12H14O8S
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Name[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
SMILESC=CC(=O)OCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2
InChIInChI=1S/C12H14O8S/c1-3-8(13)17-5-9(14)19-12(2)7-4-6-10(18-7)11(12)21(15,16)20-6/h3,6-7,10-11H,1,4-5H2,2H3
InChIKeyNWNGFFBHPLCHKQ-UHFFFAOYSA-N
XLogP-0.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

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-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59638156
[2-[[1,7-bis(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[1,7-bis(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-3-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 158739858
[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
[2-oxo-2-[(2-prop-2-enyl-2-adamantyl)oxy]ethyl] prop-2-enoate
CID 68570388
[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-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] prop-2-enoate
CID 89132886
[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate
CID 58013593

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.
What is the InChIKey of [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?
The InChIKey is NWNGFFBHPLCHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8S/c1-3-8(13)17-5-9(14)19-12(2)7-4-6-10(18-7)11(12)21(15,16)20-6/h3,6-7,10-11H,1,4-5H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 318.30 g/mol, XLogP of -0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59623279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).