[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate

C82H100O35S — CID 158374521

IUPAC[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OC12CC3OC(=O)C(C3C1)C2C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.C=C(C)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C17H20O7.C16H20O6.C14H16O6.C14H18O4.C13H16O7S.C8H10O5/c1-7(2)16(20)23-6-12(19)24-15-9-5-11(18)13-8(9)4-10(15)14(13)17(21)22-3;1-8(2)15(18)20-7-13(17)22-14-10-3-9-4-11(6-10)16(19)21-12(14)5-9;1-6(2)11(15)20-14-4-7-8(5-14)19-12(16)9(7)10(14)13(17)18-3;1-8(2)12(15)18-14-5-9-3-10(6-14)13(16)17-11(4-9)7-14;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-5(2)7(9)11-3-6-4-12-8(10)13-6/h8-10,13-15H,1,4-6H2,2-3H3;9-12,14H,1,3-7H2,2H3;7-10H,1,4-5H2,2-3H3;9-11H,1,3-7H2,2H3;7-9,11-12H,1,3-5H2,2H3;6H,1,3-4H2,2H3
InChIKeyGVAJKQAIWWMRMH-UHFFFAOYSA-N
MW1677.73 g/mol
LogP5.42
Rot. Bonds21

About [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 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;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate (PubChem CID 158374521) has the molecular formula C82H100O35S and a molecular weight of 1677.73 g/mol. Its IUPAC name is [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
PubChem CID158374521
Molecular FormulaC82H100O35S
Molecular Weight1677.73 g/mol
Exact Mass1676.58
IUPAC Name[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OC12CC3OC(=O)C(C3C1)C2C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.C=C(C)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C17H20O7.C16H20O6.C14H16O6.C14H18O4.C13H16O7S.C8H10O5/c1-7(2)16(20)23-6-12(19)24-15-9-5-11(18)13-8(9)4-10(15)14(13)17(21)22-3;1-8(2)15(18)20-7-13(17)22-14-10-3-9-4-11(6-10)16(19)21-12(14)5-9;1-6(2)11(15)20-14-4-7-8(5-14)19-12(16)9(7)10(14)13(17)18-3;1-8(2)12(15)18-14-5-9-3-10(6-14)13(16)17-11(4-9)7-14;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-5(2)7(9)11-3-6-4-12-8(10)13-6/h8-10,13-15H,1,4-6H2,2-3H3;9-12,14H,1,3-7H2,2H3;7-10H,1,4-5H2,2-3H3;9-11H,1,3-7H2,2H3;7-9,11-12H,1,3-5H2,2H3;6H,1,3-4H2,2H3
InChIKeyGVAJKQAIWWMRMH-UHFFFAOYSA-N
XLogP5.42
TPSA464.17 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001677.73
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate (CID 158374521) is [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=C(C)C(=O)OC12CC3OC(=O)C(C3C1)C2C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC.C=C(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.C=C(C)C(=O)OCC1COC(=O)O1.
What is the InChIKey of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is GVAJKQAIWWMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7.C16H20O6.C14H16O6.C14H18O4.C13H16O7S.C8H10O5/c1-7(2)16(20)23-6-12(19)24-15-9-5-11(18)13-8(9)4-10(15)14(13)17(21)22-3;1-8(2)15(18)20-7-13(17)22-14-10-3-9-4-11(6-10)16(19)21-12(14)5-9;1-6(2)11(15)20-14-4-7-8(5-14)19-12(16)9(7)10(14)13(17)18-3;1-8(2)12(15)18-14-5-9-3-10(6-14)13(16)17-11(4-9)7-14;1-6(2)13(15)18-5-10(14)19-11-7-3-8-9(4-7)21(16,17)20-12(8)11;1-5(2)7(9)11-3-6-4-12-8(10)13-6/h8-10,13-15H,1,4-6H2,2-3H3;9-12,14H,1,3-7H2,2H3;7-10H,1,4-5H2,2-3H3;9-11H,1,3-7H2,2H3;7-9,11-12H,1,3-5H2,2H3;6H,1,3-4H2,2H3.
What are the key properties of [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 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;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 1677.73 g/mol, XLogP of 5.42, 21 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;methyl 9-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-4-oxotricyclo[4.2.1.03,7]nonane-2-carboxylate;methyl 1-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158374521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).