(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C99H130O44S7 — CID 157475097

About (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 157475097) has the molecular formula C99H130O44S7 and a molecular weight of 2248.55 g/mol. Its IUPAC name is (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
• PubChem CID: 157475097
• Molecular Formula: C99H130O44S7
• Molecular Weight: 2248.55 g/mol
• Exact Mass: 2246.60
• IUPAC Name: (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1C2CC3C(O2)C1CS3(=O)=O.C=C(C)C(=O)OC1C2CC3C1CS(=O)(=O)C3C2.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OC1C2CC3OS(=O)(=O)C1C3C2.C=C(C)C(=O)OC1CC2CC1CC2OS(C)(=O)=O.C=C(C)C(=O)OC1CC2CC1CC2S(=O)(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
• InChI: InChI=1S/C17H20O8.C13H16O7S.2C12H18O5S.C12H16O4S.3C11H14O5S/c1-7(2)15(19)23-5-4-10(18)24-13-8-6-9-12(11(8)16(20)22-3)17(21)25-14(9)13;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-7(2)12(13)16-10-5-9-4-8(10)6-11(9)17-18(3,14)15;1-7(2)12(13)17-10-5-9-4-8(10)6-11(9)18(14,15)16-3;1-6(2)12(13)16-11-7-3-8-9(11)5-17(14,15)10(8)4-7;1-5(2)11(12)16-9-6-4-17(13,14)8-3-7(9)15-10(6)8;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;1-5(2)11(12)15-9-6-3-7-8(4-6)16-17(13,14)10(7)9/h8-9,11-14H,1,4-6H2,2-3H3;7-9,11-12H,1,3-5H2,2H3;2*8-11H,1,4-6H2,2-3H3;7-11H,1,3-5H2,2H3;3*6-10H,1,3-4H2,2H3
• InChIKey: BVMMRMRRUBPXIA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 609.96 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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'}

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?

The IUPAC name of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 157475097) is (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

What is the SMILES notation for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?

The canonical SMILES for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3C(O2)C1CS3(=O)=O.C=C(C)C(=O)OC1C2CC3C1CS(=O)(=O)C3C2.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OC1C2CC3OS(=O)(=O)C1C3C2.C=C(C)C(=O)OC1CC2CC1CC2OS(C)(=O)=O.C=C(C)C(=O)OC1CC2CC1CC2S(=O)(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.

What is the InChIKey of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?

The InChIKey is BVMMRMRRUBPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8.C13H16O7S.2C12H18O5S.C12H16O4S.3C11H14O5S/c1-7(2)15(19)23-5-4-10(18)24-13-8-6-9-12(11(8)16(20)22-3)17(21)25-14(9)13;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-7(2)12(13)16-10-5-9-4-8(10)6-11(9)17-18(3,14)15;1-7(2)12(13)17-10-5-9-4-8(10)6-11(9)18(14,15)16-3;1-6(2)12(13)16-11-7-3-8-9(11)5-17(14,15)10(8)4-7;1-5(2)11(12)16-9-6-4-17(13,14)8-3-7(9)15-10(6)8;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;1-5(2)11(12)15-9-6-3-7-8(4-6)16-17(13,14)10(7)9/h8-9,11-14H,1,4-6H2,2-3H3;7-9,11-12H,1,3-5H2,2H3;2*8-11H,1,4-6H2,2-3H3;7-11H,1,3-5H2,2H3;3*6-10H,1,3-4H2,2H3.

What are the key properties of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?

(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 2248.55 g/mol, XLogP of 5.25, 26 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(4,4-dioxo-8-oxa-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methoxysulfonyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;methyl 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 157475097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).