[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C87H95F6NO56S7 — CID 159950753

IUPAC[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1(C)OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2OC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)OCC(=O)OC1C2OS(=O)(=O)C3CC1(C)OC23.C=CC(=O)OCC(=O)OC1C2CC3(C#N)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2CC3(C(F)(F)F)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(F)(F)F
InChIInChI=1S/3C13H16O8S.2C12H11F3O8S.C12H11NO8S.C12H14O8S/c1-6(2)12(15)18-5-8(14)19-11-10-9-7(22(16,17)21-10)4-13(11,3)20-9;1-6(2)12(15)18-5-9(14)20-10-7-4-8-11(19-7)13(10,3)21-22(8,16)17;1-5(2)13(15)18-4-7(14)19-9-8-6(3)12-11(20-8)10(9)21-22(12,16)17;1-2-6(16)20-4-7(17)22-8-5-3-11(12(13,14)15)10(21-5)9(8)23-24(11,18)19;1-2-4(16)20-3-5(17)21-8-7-6(12(13,14)15)11-10(22-7)9(8)23-24(11,18)19;1-2-7(14)18-4-8(15)20-9-6-3-12(5-13)11(19-6)10(9)21-22(12,16)17;1-5(2)12(14)17-4-8(13)19-9-6-3-7-10(18-6)11(9)20-21(7,15)16/h7,9-11H,1,4-5H2,2-3H3;7-8,10-11H,1,4-5H2,2-3H3;6,8-12H,1,4H2,2-3H3;2,5,8-10H,1,3-4H2;2,6-11H,1,3H2;2,6,9-11H,1,3-4H2;6-7,9-11H,1,3-4H2,2H3
InChIKeyOCBSTVJDTKFBIU-UHFFFAOYSA-N
MW2389.12 g/mol
LogP-3.53
Rot. Bonds28

About [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 159950753) has the molecular formula C87H95F6NO56S7 and a molecular weight of 2389.12 g/mol. Its IUPAC name is [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID159950753
Molecular FormulaC87H95F6NO56S7
Molecular Weight2389.12 g/mol
Exact Mass2387.26
IUPAC Name[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1(C)OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2OC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)OCC(=O)OC1C2OS(=O)(=O)C3CC1(C)OC23.C=CC(=O)OCC(=O)OC1C2CC3(C#N)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2CC3(C(F)(F)F)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(F)(F)F
InChIInChI=1S/3C13H16O8S.2C12H11F3O8S.C12H11NO8S.C12H14O8S/c1-6(2)12(15)18-5-8(14)19-11-10-9-7(22(16,17)21-10)4-13(11,3)20-9;1-6(2)12(15)18-5-9(14)20-10-7-4-8-11(19-7)13(10,3)21-22(8,16)17;1-5(2)13(15)18-4-7(14)19-9-8-6(3)12-11(20-8)10(9)21-22(12,16)17;1-2-6(16)20-4-7(17)22-8-5-3-11(12(13,14)15)10(21-5)9(8)23-24(11,18)19;1-2-4(16)20-3-5(17)21-8-7-6(12(13,14)15)11-10(22-7)9(8)23-24(11,18)19;1-2-7(14)18-4-8(15)20-9-6-3-12(5-13)11(19-6)10(9)21-22(12,16)17;1-5(2)12(14)17-4-8(13)19-9-6-3-7-10(18-6)11(9)20-21(7,15)16/h7,9-11H,1,4-5H2,2-3H3;7-8,10-11H,1,4-5H2,2-3H3;6,8-12H,1,4H2,2-3H3;2,5,8-10H,1,3-4H2;2,6-11H,1,3H2;2,6,9-11H,1,3-4H2;6-7,9-11H,1,3-4H2,2H3
InChIKeyOCBSTVJDTKFBIU-UHFFFAOYSA-N
XLogP-3.53
TPSA760.19 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds28
Heavy Atoms157
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002389.12
LogP ≤ 5-3.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

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'}

Analyze [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 159950753) is [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1(C)OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.C=C(C)C(=O)OCC(=O)OC1C2OC3C1OS(=O)(=O)C3C2C.C=C(C)C(=O)OCC(=O)OC1C2OS(=O)(=O)C3CC1(C)OC23.C=CC(=O)OCC(=O)OC1C2CC3(C#N)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2CC3(C(F)(F)F)C(O2)C1OS3(=O)=O.C=CC(=O)OCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(F)(F)F.
What is the InChIKey of [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is OCBSTVJDTKFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H16O8S.2C12H11F3O8S.C12H11NO8S.C12H14O8S/c1-6(2)12(15)18-5-8(14)19-11-10-9-7(22(16,17)21-10)4-13(11,3)20-9;1-6(2)12(15)18-5-9(14)20-10-7-4-8-11(19-7)13(10,3)21-22(8,16)17;1-5(2)13(15)18-4-7(14)19-9-8-6(3)12-11(20-8)10(9)21-22(12,16)17;1-2-6(16)20-4-7(17)22-8-5-3-11(12(13,14)15)10(21-5)9(8)23-24(11,18)19;1-2-4(16)20-3-5(17)21-8-7-6(12(13,14)15)11-10(22-7)9(8)23-24(11,18)19;1-2-7(14)18-4-8(15)20-9-6-3-12(5-13)11(19-6)10(9)21-22(12,16)17;1-5(2)12(14)17-4-8(13)19-9-6-3-7-10(18-6)11(9)20-21(7,15)16/h7,9-11H,1,4-5H2,2-3H3;7-8,10-11H,1,4-5H2,2-3H3;6,8-12H,1,4H2,2-3H3;2,5,8-10H,1,3-4H2;2,6-11H,1,3H2;2,6,9-11H,1,3-4H2;6-7,9-11H,1,3-4H2,2H3.
What are the key properties of [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 2389.12 g/mol, XLogP of -3.53, 28 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5,5-dioxo-6-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5,5-dioxo-9-(trifluoromethyl)-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159950753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).