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

C13H16O7S — CID 59623140

IUPAC[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1C2CC3C(OS(=O)(=O)C31)C2C
InChIInChI=1S/C13H16O7S/c1-3-9(14)18-5-10(15)19-12-7-4-8-11(6(7)2)20-21(16,17)13(8)12/h3,6-8,11-13H,1,4-5H2,2H3
InChIKeyQIRCYQCOVRTWSA-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.01
Rot. Bonds4

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

[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 59623140) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID59623140
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1C2CC3C(OS(=O)(=O)C31)C2C
InChIInChI=1S/C13H16O7S/c1-3-9(14)18-5-10(15)19-12-7-4-8-11(6(7)2)20-21(16,17)13(8)12/h3,6-8,11-13H,1,4-5H2,2H3
InChIKeyQIRCYQCOVRTWSA-UHFFFAOYSA-N
XLogP0.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
CID 89000406
methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58165619
[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-methyl-9-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
[2-(3,4-dimethyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460074
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
[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-(4-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] prop-2-enoate
CID 123601324
[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 88872558
[2-(1,4-oxathiepan-3-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638097
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744793

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [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) is [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1C2CC3C(OS(=O)(=O)C31)C2C.
What is the InChIKey of [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is QIRCYQCOVRTWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-3-9(14)18-5-10(15)19-12-7-4-8-11(6(7)2)20-21(16,17)13(8)12/h3,6-8,11-13H,1,4-5H2,2H3.
What are the key properties of [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 316.33 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 59623140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).