[3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C96H152O26 — CID 162166710

About [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

[3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 162166710) has the molecular formula C96H152O26 and a molecular weight of 1722.25 g/mol. Its IUPAC name is [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 162166710
• Molecular Formula: C96H152O26
• Molecular Weight: 1722.25 g/mol
• Exact Mass: 1721.06
• IUPAC Name: [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC1CCCCO1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCOC45CC6CC(CC(C6)C4)C5)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C27H42O4.C21H34O4.C16H22O6.C13H18O5.C10H16O4.C6H8O3.3CH4/c1-4-24(2,3)23(28)31-27-14-21-8-22(15-27)13-26(12-21,16-27)30-17-29-25-9-18-5-19(10-25)7-20(6-18)11-25;1-4-19(2,3)18(22)25-21-12-15-9-16(13-21)11-20(10-15,14-21)24-17-7-5-6-8-23-17;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;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-4(2)6(8)9-5(3)7;;;/h18-22H,4-17H2,1-3H3;15-17H,4-14H2,1-3H3;7-12H,5-6H2,1-4H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3;3-4H,1-2H3;3*1H4
• InChIKey: ZNFPJHLOTUILDT-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 326.22 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.25
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 162166710) is [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.C.CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC1CCCCO1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OCOC45CC6CC(CC(C6)C4)C5)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1CCOC1=O.

What is the InChIKey of [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is ZNFPJHLOTUILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4.C21H34O4.C16H22O6.C13H18O5.C10H16O4.C6H8O3.3CH4/c1-4-24(2,3)23(28)31-27-14-21-8-22(15-27)13-26(12-21,16-27)30-17-29-25-9-18-5-19(10-25)7-20(6-18)11-25;1-4-19(2,3)18(22)25-21-12-15-9-16(13-21)11-20(10-15,14-21)24-17-7-5-6-8-23-17;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;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-4(2)6(8)9-5(3)7;;;/h18-22H,4-17H2,1-3H3;15-17H,4-14H2,1-3H3;7-12H,5-6H2,1-4H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3;3-4H,1-2H3;3*1H4.

What are the key properties of [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

[3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1722.25 g/mol, XLogP of 16.51, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-adamantyloxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162166710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).