5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H13O7S2- — CID 168744793

IUPAC5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CCS)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)[O-]
InChIInChI=1S/C11H14O7S2/c12-6(1-2-19)17-8-4-3-5-9(8)18-20(15,16)10(5)7(4)11(13)14/h4-5,7-10,19H,1-3H2,(H,13,14)/p-1
InChIKeyCZFIDVHUISQCNM-UHFFFAOYSA-M
MW321.35 g/mol
LogP-1.67
Rot. Bonds4

About 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 168744793) has the molecular formula C11H13O7S2- and a molecular weight of 321.35 g/mol. Its IUPAC name is 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID168744793
Molecular FormulaC11H13O7S2-
Molecular Weight321.35 g/mol
Exact Mass321.01
IUPAC Name5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CCS)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)[O-]
InChIInChI=1S/C11H14O7S2/c12-6(1-2-19)17-8-4-3-5-9(8)18-20(15,16)10(5)7(4)11(13)14/h4-5,7-10,19H,1-3H2,(H,13,14)/p-1
InChIKeyCZFIDVHUISQCNM-UHFFFAOYSA-M
XLogP-1.67
TPSA109.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

methyl 5,5-dioxo-2-prop-2-enoyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58165619
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 3-chloropropanoate
CID 58264880
methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89349378
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 177105552
2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 170225244
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154609616
4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 156681674
CID 162782197
CID 162782197
3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
CID 168744806
[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

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 168744793) is 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(CCS)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)[O-].
What is the InChIKey of 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is CZFIDVHUISQCNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O7S2/c12-6(1-2-19)17-8-4-3-5-9(8)18-20(15,16)10(5)7(4)11(13)14/h4-5,7-10,19H,1-3H2,(H,13,14)/p-1.
What are the key properties of 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 321.35 g/mol, XLogP of -1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 168744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).