(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C90H96N2O36S2 — CID 157465358

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157465358) has the molecular formula C90H96N2O36S2 and a molecular weight of 1845.87 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 157465358
• Molecular Formula: C90H96N2O36S2
• Molecular Weight: 1845.87 g/mol
• Exact Mass: 1844.52
• IUPAC Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC1C2CC3(C#N)C(=O)OC1C3O2.CC1C2CC3C(=O)OC1C3O2.N#CC12CC3CC(OC1=O)C2C3.O=C(OC1C2CC3C(O2)C1OS3(=O)=O)C1C2CC3OC(=O)C1C3C2.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C1C2CC3OC(=O)C1C3C2.O=C1OC2C(OC(=O)C3C4CC5OC(=O)C3C5C4)C3CC1C2O3.O=C1OC2C3CC(CC13)C2OC(=O)C1C2CC3OC(=O)C1C3C2
• InChI: InChI=1S/C17H18O6.C16H18O7S.C16H16O7.C15H16O8S.C9H9NO3.C9H9NO2.C8H10O3/c18-15-8-3-6-2-7(8)14(23-15)13(6)22-16(19)11-5-1-9-10(4-5)21-17(20)12(9)11;17-15(11-5-1-7-9(3-5)21-16(18)12(7)11)22-13-6-2-8-10(4-6)24(19,20)23-14(8)13;17-14-6-3-8-12(13(23-14)11(6)20-8)22-15(18)9-4-1-5-7(2-4)21-16(19)10(5)9;16-14(9-4-1-5-6(2-4)21-15(17)10(5)9)22-11-7-3-8-12(20-7)13(11)23-24(8,18)19;1-4-5-2-9(3-10)7(12-5)6(4)13-8(9)11;10-4-9-3-5-1-6(9)7(2-5)12-8(9)11;1-3-5-2-4-7(10-5)6(3)11-8(4)9/h5-14H,1-4H2;5-14H,1-4H2;4-13H,1-3H2;4-13H,1-3H2;4-7H,2H2,1H3;5-7H,1-3H2;3-7H,2H2,1H3
• InChIKey: BUKHJUOKEUMUDE-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 513.14 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1845.87
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157465358) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1C2CC3(C#N)C(=O)OC1C3O2.CC1C2CC3C(=O)OC1C3O2.N#CC12CC3CC(OC1=O)C2C3.O=C(OC1C2CC3C(O2)C1OS3(=O)=O)C1C2CC3OC(=O)C1C3C2.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C1C2CC3OC(=O)C1C3C2.O=C1OC2C(OC(=O)C3C4CC5OC(=O)C3C5C4)C3CC1C2O3.O=C1OC2C3CC(CC13)C2OC(=O)C1C2CC3OC(=O)C1C3C2.

What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is BUKHJUOKEUMUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6.C16H18O7S.C16H16O7.C15H16O8S.C9H9NO3.C9H9NO2.C8H10O3/c18-15-8-3-6-2-7(8)14(23-15)13(6)22-16(19)11-5-1-9-10(4-5)21-17(20)12(9)11;17-15(11-5-1-7-9(3-5)21-16(18)12(7)11)22-13-6-2-8-10(4-6)24(19,20)23-14(8)13;17-14-6-3-8-12(13(23-14)11(6)20-8)22-15(18)9-4-1-5-7(2-4)21-16(19)10(5)9;16-14(9-4-1-5-6(2-4)21-15(17)10(5)9)22-11-7-3-8-12(20-7)13(11)23-24(8,18)19;1-4-5-2-9(3-10)7(12-5)6(4)13-8(9)11;10-4-9-3-5-1-6(9)7(2-5)12-8(9)11;1-3-5-2-4-7(10-5)6(3)11-8(4)9/h5-14H,1-4H2;5-14H,1-4H2;4-13H,1-3H2;4-13H,1-3H2;4-7H,2H2,1H3;5-7H,1-3H2;3-7H,2H2,1H3.

What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1845.87 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 38 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-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157465358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).