(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate

C100H128N8O56S8 — CID 159033018

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2C3OC1(C)CC3OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)O2.C=CC(=O)NCC(=O)OC1C2OC3C(OS(=O)(=O)C13)C2C
InChIInChI=1S/C14H19NO7S.2C13H17NO7S.5C12H15NO7S/c1-5-8(16)15-6-9(17)20-11-10-12-14(4,22-23(10,18)19)7(2)13(11,3)21-12;1-6(2)12(16)14-5-8(15)20-9-7-4-13(3)11(19-7)10(9)22(17,18)21-13;1-6(2)12(16)14-5-9(15)20-13(3)8-4-7-10(19-8)11(13)22(17,18)21-7;1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)21(16,17)20-7;1-3-8(14)13-5-9(15)18-10-6-4-7-12(2,19-6)11(10)21(16,17)20-7;1-3-8(14)13-5-9(15)19-12(2)7-4-6-10(18-7)11(12)21(16,17)20-6;1-3-7(14)13-5-8(15)18-11-10-9-6(20-21(10,16)17)4-12(11,2)19-9;1-3-6(14)13-4-7(15)18-10-8-5(2)9-11(19-8)12(10)21(16,17)20-9/h5,7,10-12H,1,6H2,2-4H3,(H,15,16);7,9-11H,1,4-5H2,2-3H3,(H,14,16);7-8,10-11H,1,4-5H2,2-3H3,(H,14,16);6-7,9-11H,1,3-4H2,2H3,(H,13,15);2*3,6-7,10-11H,1,4-5H2,2H3,(H,13,14);3,6,9-11H,1,4-5H2,2H3,(H,13,14);3,5,8-12H,1,4H2,2H3,(H,13,14)
InChIKeyJVCQAJSIMSHPKM-UHFFFAOYSA-N
MW2594.66 g/mol
LogP-7.86
Rot. Bonds32

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate (PubChem CID 159033018) has the molecular formula C100H128N8O56S8 and a molecular weight of 2594.66 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate
PubChem CID159033018
Molecular FormulaC100H128N8O56S8
Molecular Weight2594.66 g/mol
Exact Mass2592.52
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2C3OC1(C)CC3OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)O2.C=CC(=O)NCC(=O)OC1C2OC3C(OS(=O)(=O)C13)C2C
InChIInChI=1S/C14H19NO7S.2C13H17NO7S.5C12H15NO7S/c1-5-8(16)15-6-9(17)20-11-10-12-14(4,22-23(10,18)19)7(2)13(11,3)21-12;1-6(2)12(16)14-5-8(15)20-9-7-4-13(3)11(19-7)10(9)22(17,18)21-13;1-6(2)12(16)14-5-9(15)20-13(3)8-4-7-10(19-8)11(13)22(17,18)21-7;1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)21(16,17)20-7;1-3-8(14)13-5-9(15)18-10-6-4-7-12(2,19-6)11(10)21(16,17)20-7;1-3-8(14)13-5-9(15)19-12(2)7-4-6-10(18-7)11(12)21(16,17)20-6;1-3-7(14)13-5-8(15)18-11-10-9-6(20-21(10,16)17)4-12(11,2)19-9;1-3-6(14)13-4-7(15)18-10-8-5(2)9-11(19-8)12(10)21(16,17)20-9/h5,7,10-12H,1,6H2,2-4H3,(H,15,16);7,9-11H,1,4-5H2,2-3H3,(H,14,16);7-8,10-11H,1,4-5H2,2-3H3,(H,14,16);6-7,9-11H,1,3-4H2,2H3,(H,13,15);2*3,6-7,10-11H,1,4-5H2,2H3,(H,13,14);3,6,9-11H,1,4-5H2,2H3,(H,13,14);3,5,8-12H,1,4H2,2H3,(H,13,14)
InChIKeyJVCQAJSIMSHPKM-UHFFFAOYSA-N
XLogP-7.86
TPSA864.00 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds32
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002594.66
LogP ≤ 5-7.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

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 (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate (CID 159033018) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate is C=C(C)C(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2.C=C(C)C(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1(C)C2CC3OS(=O)(=O)C1C3O2.C=CC(=O)NCC(=O)OC1C2C3OC1(C)C(C)C3(C)OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2C3OC1(C)CC3OS2(=O)=O.C=CC(=O)NCC(=O)OC1C2CC3OS(=O)(=O)C1C3(C)O2.C=CC(=O)NCC(=O)OC1C2OC3C(OS(=O)(=O)C13)C2C.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate?
The InChIKey is JVCQAJSIMSHPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S.2C13H17NO7S.5C12H15NO7S/c1-5-8(16)15-6-9(17)20-11-10-12-14(4,22-23(10,18)19)7(2)13(11,3)21-12;1-6(2)12(16)14-5-8(15)20-9-7-4-13(3)11(19-7)10(9)22(17,18)21-13;1-6(2)12(16)14-5-9(15)20-13(3)8-4-7-10(19-8)11(13)22(17,18)21-7;1-5(2)12(15)13-4-8(14)19-9-6-3-7-10(18-6)11(9)21(16,17)20-7;1-3-8(14)13-5-9(15)18-10-6-4-7-12(2,19-6)11(10)21(16,17)20-7;1-3-8(14)13-5-9(15)19-12(2)7-4-6-10(18-7)11(12)21(16,17)20-6;1-3-7(14)13-5-8(15)18-11-10-9-6(20-21(10,16)17)4-12(11,2)19-9;1-3-6(14)13-4-7(15)18-10-8-5(2)9-11(19-8)12(10)21(16,17)20-9/h5,7,10-12H,1,6H2,2-4H3,(H,15,16);7,9-11H,1,4-5H2,2-3H3,(H,14,16);7-8,10-11H,1,4-5H2,2-3H3,(H,14,16);6-7,9-11H,1,3-4H2,2H3,(H,13,15);2*3,6-7,10-11H,1,4-5H2,2H3,(H,13,14);3,6,9-11H,1,4-5H2,2H3,(H,13,14);3,5,8-12H,1,4H2,2H3,(H,13,14).
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate has a molecular weight of 2594.66 g/mol, XLogP of -7.86, 32 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate;(1-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(7-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate;(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 159033018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).