[3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C86H124O30 — CID 161258861

About [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 161258861) has the molecular formula C86H124O30 and a molecular weight of 1637.91 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 161258861
• Molecular Formula: C86H124O30
• Molecular Weight: 1637.91 g/mol
• Exact Mass: 1636.82
• IUPAC Name: [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCC(=O)OC)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3(C(=O)OC)C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
• InChI: InChI=1S/C20H30O6.C19H30O5.2C16H22O6.C15H20O7/c1-5-18(2,3)16(22)26-20-9-13-6-14(10-20)8-19(7-13,12-20)17(23)25-11-15(21)24-4;1-5-17(2,3)16(21)24-19-9-13-6-14(10-19)8-18(7-13,12-19)23-11-15(20)22-4;1-5-15(2,3)12(17)21-10-8-6-9-11(10)22-14(19)16(9,7-8)13(18)20-4;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-5-14(2,3)11(16)21-8-7-6-15(12(17)19-4)10(20-7)9(8)22-13(15)18/h13-14H,5-12H2,1-4H3;13-14H,5-12H2,1-4H3;8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;7-10H,5-6H2,1-4H3
• InChIKey: VCHCQXYJBXAOIW-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 386.66 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.91
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 161258861) is [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCC(=O)OC)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3(C(=O)OC)C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.

What is the InChIKey of [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is VCHCQXYJBXAOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.C19H30O5.2C16H22O6.C15H20O7/c1-5-18(2,3)16(22)26-20-9-13-6-14(10-20)8-19(7-13,12-20)17(23)25-11-15(21)24-4;1-5-17(2,3)16(21)24-19-9-13-6-14(10-19)8-18(7-13,12-19)23-11-15(20)22-4;1-5-15(2,3)12(17)21-10-8-6-9-11(10)22-14(19)16(9,7-8)13(18)20-4;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-5-14(2,3)11(16)21-8-7-6-15(12(17)19-4)10(20-7)9(8)22-13(15)18/h13-14H,5-12H2,1-4H3;13-14H,5-12H2,1-4H3;8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;7-10H,5-6H2,1-4H3.

What are the key properties of [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1637.91 g/mol, XLogP of 9.63, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxy-2-oxoethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-methoxy-2-oxoethyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 161258861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).