(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate

C55H70O24S8 — CID 161349163

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate (PubChem CID 161349163) has the molecular formula C55H70O24S8 and a molecular weight of 1371.68 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate.

Molecular Properties

• Compound Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate
• PubChem CID: 161349163
• Molecular Formula: C55H70O24S8
• Molecular Weight: 1371.68 g/mol
• Exact Mass: 1370.20
• IUPAC Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate
• SMILES: C=C(C)C(=O)SCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C.C=C(C)C(=O)SCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)SCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)SCC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23
• InChI: InChI=1S/3C14H18O6S2.C13H16O6S2/c1-7(2)13(16)21-6-10(15)19-12-11-8-4-14(12,3)5-9(8)22(17,18)20-11;1-7(2)13(16)21-6-11(15)19-12-8-4-9-10(5-8)22(17,18)20-14(9,12)3;1-6(2)14(16)21-5-10(15)19-11-8-4-9-12(11)20-22(17,18)13(9)7(8)3;1-6(2)13(15)20-5-10(14)18-11-7-3-8-9(4-7)21(16,17)19-12(8)11/h8-9,11-12H,1,4-6H2,2-3H3;8-10,12H,1,4-6H2,2-3H3;7-9,11-13H,1,4-5H2,2-3H3;7-9,11-12H,1,3-5H2,2H3
• InChIKey: VNSAWIBKBQJITR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 346.96 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate?

The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate (CID 161349163) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate.

What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate?

The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate is C=C(C)C(=O)SCC(=O)OC1C2CC3C(C2)S(=O)(=O)OC31C.C=C(C)C(=O)SCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)SCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)SCC(=O)OC1C2OS(=O)(=O)C3CC1(C)CC23.

What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate?

The InChIKey is VNSAWIBKBQJITR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H18O6S2.C13H16O6S2/c1-7(2)13(16)21-6-10(15)19-12-11-8-4-14(12,3)5-9(8)22(17,18)20-11;1-7(2)13(16)21-6-11(15)19-12-8-4-9-10(5-8)22(17,18)20-14(9,12)3;1-6(2)14(16)21-5-10(15)19-11-8-4-9-12(11)20-22(17,18)13(9)7(8)3;1-6(2)13(15)20-5-10(14)18-11-7-3-8-9(4-7)21(16,17)19-12(8)11/h8-9,11-12H,1,4-6H2,2-3H3;8-10,12H,1,4-6H2,2-3H3;7-9,11-13H,1,4-5H2,2-3H3;7-9,11-12H,1,3-5H2,2H3.

What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate?

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate has a molecular weight of 1371.68 g/mol, XLogP of 4.51, 16 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate;(9-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylsulfanyl)acetate is sourced from PubChem (CID 161349163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).