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

C49H72O23S7 — CID 159266944

About 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

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 (PubChem CID 159266944) has the molecular formula C49H72O23S7 and a molecular weight of 1253.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159266944
• Molecular Formula: C49H72O23S7
• Molecular Weight: 1253.56 g/mol
• Exact Mass: 1252.25
• IUPAC Name: 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
• SMILES: CCC(C)(C)C(=O)SCC(=O)OCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.CCC(C)(C)C(=O)SCCOC(=O)COC1C2CC3C(O2)C1OS3(=O)=O.CCC(C)(C)C(=O)SCCOC(=O)COC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C17H26O7S2.C16H22O8S3.C16H24O8S2/c1-4-17(2,3)16(19)25-6-5-22-13(18)9-23-14-10-7-11-12(8-10)26(20,21)24-15(11)14;1-4-16(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;1-4-16(2,3)15(18)25-6-5-21-11(17)8-22-12-9-7-10-13(23-9)14(12)24-26(10,19)20/h10-12,14-15H,4-9H2,1-3H3;8-9,12-14H,4-7H2,1-3H3;9-10,12-14H,4-8H2,1-3H3
• InChIKey: KXFODOHQGGZPQC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 314.21 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(C)C(=O)SCC(=O)OCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.CCC(C)(C)C(=O)SCCOC(=O)COC1C2CC3C(O2)C1OS3(=O)=O.CCC(C)(C)C(=O)SCCOC(=O)COC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of 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?

The InChIKey is KXFODOHQGGZPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7S2.C16H22O8S3.C16H24O8S2/c1-4-17(2,3)16(19)25-6-5-22-13(18)9-23-14-10-7-11-12(8-10)26(20,21)24-15(11)14;1-4-16(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;1-4-16(2,3)15(18)25-6-5-21-11(17)8-22-12-9-7-10-13(23-9)14(12)24-26(10,19)20/h10-12,14-15H,4-9H2,1-3H3;8-9,12-14H,4-7H2,1-3H3;9-10,12-14H,4-8H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 1253.56 g/mol, XLogP of 3.75, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159266944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).