[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate

C104H140N2O39 — CID 159737100

About [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate

[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate (PubChem CID 159737100) has the molecular formula C104H140N2O39 and a molecular weight of 2042.24 g/mol. Its IUPAC name is [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
• PubChem CID: 159737100
• Molecular Formula: C104H140N2O39
• Molecular Weight: 2042.24 g/mol
• Exact Mass: 2040.90
• IUPAC Name: [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CCC3C(C2)C(=O)OC31.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C19H25NO6.C18H24O8.3C17H24O6.C16H19NO7/c1-6-17(2,3)14(21)26-18(4,5)15(22)24-12-10-7-11-13(12)25-16(23)19(11,8-10)9-20;1-5-17(2,3)14(20)24-8-11(19)25-12-9-6-10-13(12)26-16(22)18(10,7-9)15(21)23-4;1-5-17(3,4)16(20)21-8(2)14(18)22-12-9-6-10-11(7-9)15(19)23-13(10)12;1-4-17(2,3)16(20)21-6-5-12(18)22-13-9-7-10-11(8-9)15(19)23-14(10)13;1-4-17(2,3)16(20)21-8-12(18)22-13-9-5-6-10-11(7-9)15(19)23-14(10)13;1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20/h10-13H,6-8H2,1-5H3;9-10,12-13H,5-8H2,1-4H3;8-13H,5-7H2,1-4H3;2*9-11,13-14H,4-8H2,1-3H3;8,10-12H,4-6H2,1-3H3
• InChIKey: NBZAADFRESSRJP-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 556.51 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.24
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The IUPAC name of [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate (CID 159737100) is [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The canonical SMILES for [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CCC3C(C2)C(=O)OC31.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The InChIKey is NBZAADFRESSRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6.C18H24O8.3C17H24O6.C16H19NO7/c1-6-17(2,3)14(21)26-18(4,5)15(22)24-12-10-7-11-13(12)25-16(23)19(11,8-10)9-20;1-5-17(2,3)14(20)24-8-11(19)25-12-9-6-10-13(12)26-16(22)18(10,7-9)15(21)23-4;1-5-17(3,4)16(20)21-8(2)14(18)22-12-9-6-10-11(7-9)15(19)23-13(10)12;1-4-17(2,3)16(20)21-6-5-12(18)22-13-9-7-10-11(8-9)15(19)23-14(10)13;1-4-17(2,3)16(20)21-8-12(18)22-13-9-5-6-10-11(7-9)15(19)23-14(10)13;1-4-15(2,3)13(19)21-6-9(18)23-10-8-5-16(7-17)12(22-8)11(10)24-14(16)20/h10-13H,6-8H2,1-5H3;9-10,12-13H,5-8H2,1-4H3;8-13H,5-7H2,1-4H3;2*9-11,13-14H,4-8H2,1-3H3;8,10-12H,4-6H2,1-3H3.

What are the key properties of [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

[2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 2042.24 g/mol, XLogP of 9.16, 32 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-cyano-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[1-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methyl 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).