1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate

C140H208O40S2 — CID 157166045

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 157166045) has the molecular formula C140H208O40S2 and a molecular weight of 2595.30 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 157166045
• Molecular Formula: C140H208O40S2
• Molecular Weight: 2595.30 g/mol
• Exact Mass: 2593.37
• IUPAC Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C21H32O6.C19H28O9S.C19H26O6.C18H30O2.C17H22O9S.C16H26O3.C16H24O2.C14H20O3/c1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-4-19(2,3)18(22)26-8-7-25-14(20)5-6-15(21)27-16-11-9-12-13(10-11)29(23,24)28-17(12)16;1-11(2)18(22)24-9-16(20)23-10-17(21)25-19(3)14-5-12-4-13(7-14)8-15(19)6-12;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-9(2)17(20)24-6-5-23-13(18)3-4-14(19)25-15-10-7-11-12(8-10)27(21,22)26-16(11)15;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h13-16H,5-12H2,1-4H3;11-13,16-17H,4-10H2,1-3H3;12-15H,1,4-10H2,2-3H3;12-15H,5-11H2,1-4H3;10-12,15-16H,1,3-8H2,2H3;11-12,18H,4-10H2,1-3H3;11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3
• InChIKey: AMXQDQPFUUPVSX-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 548.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2595.30
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 157166045) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is AMXQDQPFUUPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6.C19H28O9S.C19H26O6.C18H30O2.C17H22O9S.C16H26O3.C16H24O2.C14H20O3/c1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-4-19(2,3)18(22)26-8-7-25-14(20)5-6-15(21)27-16-11-9-12-13(10-11)29(23,24)28-17(12)16;1-11(2)18(22)24-9-16(20)23-10-17(21)25-19(3)14-5-12-4-13(7-14)8-15(19)6-12;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-9(2)17(20)24-6-5-23-13(18)3-4-14(19)25-15-10-7-11-12(8-10)27(21,22)26-16(11)15;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h13-16H,5-12H2,1-4H3;11-13,16-17H,4-10H2,1-3H3;12-15H,1,4-10H2,2-3H3;12-15H,5-11H2,1-4H3;10-12,15-16H,1,3-8H2,2H3;11-12,18H,4-10H2,1-3H3;11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3.

What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate?

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 2595.30 g/mol, XLogP of 21.01, 42 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157166045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).