(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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

C103H177NO29 — CID 162029681

About (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 162029681) has the molecular formula C103H177NO29 and a molecular weight of 1893.53 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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: 162029681
• Molecular Formula: C103H177NO29
• Molecular Weight: 1893.53 g/mol
• Exact Mass: 1892.24
• IUPAC Name: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3CC2C(=O)OC31.CCC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C18H26O6.C17H24O6.C15H19NO4.C14H20O4.C14H22O4.C13H18O5.12CH4/c1-6-17(2,3)15(20)24-18(4,5)16(21)23-12-9-7-10-11(8-9)14(19)22-13(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;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-14(2,3)13(16)18-11-8-5-7-6-9(8)12(15)17-10(7)11;1-5-13(2,3)12(16)17-10-8-9-6-7-14(10,4)18-11(9)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;;;;;;;;;;;;/h9-13H,6-8H2,1-5H3;9-11,13-14H,4-8H2,1-3H3;8-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;9-10H,5-8H2,1-4H3;6-10H,4-5H2,1-3H3;12*1H4
• InChIKey: YVVVNSCFIFENMO-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 401.22 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.53
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 162029681) is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3CC2C(=O)OC31.CCC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 YVVVNSCFIFENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C17H24O6.C15H19NO4.C14H20O4.C14H22O4.C13H18O5.12CH4/c1-6-17(2,3)15(20)24-18(4,5)16(21)23-12-9-7-10-11(8-9)14(19)22-13(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;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-14(2,3)13(16)18-11-8-5-7-6-9(8)12(15)17-10(7)11;1-5-13(2,3)12(16)17-10-8-9-6-7-14(10,4)18-11(9)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;;;;;;;;;;;;/h9-13H,6-8H2,1-5H3;9-11,13-14H,4-8H2,1-3H3;8-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;9-10H,5-8H2,1-4H3;6-10H,4-5H2,1-3H3;12*1H4.

What are the key properties of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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?

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 1893.53 g/mol, XLogP of 18.94, 23 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-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 162029681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).