(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate

C16H24O6S2 — CID 158876554

IUPAC(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
SMILESCCC(C)(C)C(=O)SCC(=O)OC1C2CC3C(C)(C2)C1OS3(=O)=O
InChIInChI=1S/C16H24O6S2/c1-5-15(2,3)14(18)23-8-11(17)21-12-9-6-10-16(4,7-9)13(12)22-24(10,19)20/h9-10,12-13H,5-8H2,1-4H3
InChIKeyUIUXOFGGPOUTPS-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.12
Rot. Bonds5

About (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate

(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate (PubChem CID 158876554) has the molecular formula C16H24O6S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate.

Molecular Properties

Compound Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
PubChem CID158876554
Molecular FormulaC16H24O6S2
Molecular Weight376.50 g/mol
Exact Mass376.10
IUPAC Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
SMILESCCC(C)(C)C(=O)SCC(=O)OC1C2CC3C(C)(C2)C1OS3(=O)=O
InChIInChI=1S/C16H24O6S2/c1-5-15(2,3)14(18)23-8-11(17)21-12-9-6-10-16(4,7-9)13(12)22-24(10,19)20/h9-10,12-13H,5-8H2,1-4H3
InChIKeyUIUXOFGGPOUTPS-UHFFFAOYSA-N
XLogP2.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
CID 147937762
(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
CID 159266945
[1,7-bis(hydroxymethyl)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 158124531
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623205
2-(2,2-dimethylbutanoylsulfanyl)ethyl 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetate;2-(2,2-dimethylbutanoylsulfanyl)ethyl 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetate;(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
CID 159266944
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
CID 118068769
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 157334138
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;hexakis(triphenylsulfanium)
CID 157090907

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate?
The IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate (CID 158876554) is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate.
What is the SMILES notation for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate?
The canonical SMILES for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate is CCC(C)(C)C(=O)SCC(=O)OC1C2CC3C(C)(C2)C1OS3(=O)=O.
What is the InChIKey of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate?
The InChIKey is UIUXOFGGPOUTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S2/c1-5-15(2,3)14(18)23-8-11(17)21-12-9-6-10-16(4,7-9)13(12)22-24(10,19)20/h9-10,12-13H,5-8H2,1-4H3.
What are the key properties of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate?
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate has a molecular weight of 376.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate is sourced from PubChem (CID 158876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).