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

C15H22O7S — CID 89349378

IUPACmethyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC
InChIInChI=1S/C15H22O7S/c1-5-15(2,3)14(17)21-10-7-6-8-11(10)22-23(18,19)12(8)9(7)13(16)20-4/h7-12H,5-6H2,1-4H3
InChIKeyMMMHPOVALJZEFQ-UHFFFAOYSA-N
MW346.40 g/mol
LogP0.87
Rot. Bonds4

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

methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89349378) has the molecular formula C15H22O7S and a molecular weight of 346.40 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89349378
Molecular FormulaC15H22O7S
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC
InChIInChI=1S/C15H22O7S/c1-5-15(2,3)14(17)21-10-7-6-8-11(10)22-23(18,19)12(8)9(7)13(16)20-4/h7-12H,5-6H2,1-4H3
InChIKeyMMMHPOVALJZEFQ-UHFFFAOYSA-N
XLogP0.87
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate 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

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-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 158189312
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 160853076
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
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
5,5-dioxo-2-(3-sulfanylpropanoyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744793
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
1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157251950
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-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91532775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89349378) is methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MMMHPOVALJZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7S/c1-5-15(2,3)14(17)21-10-7-6-8-11(10)22-23(18,19)12(8)9(7)13(16)20-4/h7-12H,5-6H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 89349378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).