2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

C14H18O10S2 — CID 170225244

IUPAC2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H18O10S2/c1-6(2)13(15)23-10-7-5-8-11(10)24-26(20,21)12(8)9(7)14(16)22-3-4-25(17,18)19/h7-12H,1,3-5H2,2H3,(H,17,18,19)
InChIKeyNTEHRKJEDXDWKO-UHFFFAOYSA-N
MW410.42 g/mol
LogP-0.73
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (PubChem CID 170225244) has the molecular formula C14H18O10S2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
PubChem CID170225244
Molecular FormulaC14H18O10S2
Molecular Weight410.42 g/mol
Exact Mass410.03
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H18O10S2/c1-6(2)13(15)23-10-7-5-8-11(10)24-26(20,21)12(8)9(7)14(16)22-3-4-25(17,18)19/h7-12H,1,3-5H2,2H3,(H,17,18,19)
InChIKeyNTEHRKJEDXDWKO-UHFFFAOYSA-N
XLogP-0.73
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
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
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89349378
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157234214
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
[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
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744793
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 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) is 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The InChIKey is NTEHRKJEDXDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O10S2/c1-6(2)13(15)23-10-7-5-8-11(10)24-26(20,21)12(8)9(7)14(16)22-3-4-25(17,18)19/h7-12H,1,3-5H2,2H3,(H,17,18,19).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid has a molecular weight of 410.42 g/mol, XLogP of -0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 170225244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).