(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate

C16H22O8S3 — CID 159266945

IUPAC(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
SMILESCCC(C)(C)C(=O)SCC(=O)OCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O
InChIInChI=1S/C16H22O8S3/c1-4-16(2,3)15(19)25-7-11(18)22-6-10(17)23-12-8-5-9-14(26-8)13(12)24-27(9,20)21/h8-9,12-14H,4-7H2,1-3H3
InChIKeyIKUPOFSIBMPUFP-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.12
Rot. Bonds7

About (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate

(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate (PubChem CID 159266945) has the molecular formula C16H22O8S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
PubChem CID159266945
Molecular FormulaC16H22O8S3
Molecular Weight438.55 g/mol
Exact Mass438.05
IUPAC Name(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
SMILESCCC(C)(C)C(=O)SCC(=O)OCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O
InChIInChI=1S/C16H22O8S3/c1-4-16(2,3)15(19)25-7-11(18)22-6-10(17)23-12-8-5-9-14(26-8)13(12)24-27(9,20)21/h8-9,12-14H,4-7H2,1-3H3
InChIKeyIKUPOFSIBMPUFP-UHFFFAOYSA-N
XLogP1.12
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate?
The IUPAC name of (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) is (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate is CCC(C)(C)C(=O)SCC(=O)OCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate?
The InChIKey is IKUPOFSIBMPUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8S3/c1-4-16(2,3)15(19)25-7-11(18)22-6-10(17)23-12-8-5-9-14(26-8)13(12)24-27(9,20)21/h8-9,12-14H,4-7H2,1-3H3.
What are the key properties of (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate?
(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate has a molecular weight of 438.55 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate is sourced from PubChem (CID 159266945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).