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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

C150H226O40S2 — CID 158106291

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 158106291) has the molecular formula C150H226O40S2 and a molecular weight of 2733.55 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
• PubChem CID: 158106291
• Molecular Formula: C150H226O40S2
• Molecular Weight: 2733.55 g/mol
• Exact Mass: 2731.51
• 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
• InChI: InChI=1S/C19H28O9S.C19H32O2.C17H22O9S.C17H26O2.C16H26O3.C14H20O4.C14H20O3.C12H14O4.C12H22O2.C10H16O2/c1-4-19(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;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;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;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-8(2)9(11)12-10(3)6-4-5-7-10/h11-13,16-17H,4-10H2,1-3H3;12-16H,6-11H2,1-5H3;10-12,15-16H,1,3-8H2,2H3;11-15H,1,5-9H2,2-4H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;10-11,16H,1,3-8H2,2H3;6-10H,1,3-4H2,2H3;5-9H2,1-4H3;1,4-7H2,2-3H3
• InChIKey: FPWJFJABZAMSJY-UHFFFAOYSA-N
• XLogP: 24.54
• TPSA: 548.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2733.55
LogP ≤ 5	24.54
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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (CID 158106291) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The InChIKey is FPWJFJABZAMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9S.C19H32O2.C17H22O9S.C17H26O2.C16H26O3.C14H20O4.C14H20O3.C12H14O4.C12H22O2.C10H16O2/c1-4-19(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;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;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;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-8(2)9(11)12-10(3)6-4-5-7-10/h11-13,16-17H,4-10H2,1-3H3;12-16H,6-11H2,1-5H3;10-12,15-16H,1,3-8H2,2H3;11-15H,1,5-9H2,2-4H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;10-11,16H,1,3-8H2,2H3;6-10H,1,3-4H2,2H3;5-9H2,1-4H3;1,4-7H2,2-3H3.

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 2733.55 g/mol, XLogP of 24.54, 39 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 158106291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).