[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)

C126H242O24 — CID 161082484

About [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)

[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate) (PubChem CID 161082484) has the molecular formula C126H242O24 and a molecular weight of 2141.30 g/mol. Its IUPAC name is [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)
• PubChem CID: 161082484
• Molecular Formula: C126H242O24
• Molecular Weight: 2141.30 g/mol
• Exact Mass: 2139.77
• IUPAC Name: [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C19H30O6.2C18H26O6.2C18H30O2.C17H28O2.18CH4/c1-8-16(2,3)14(21)24-17(4,5)15(22)25-18(6)10-9-12-11-19(18,7)23-13(12)20;2*1-6-17(2,3)15(20)24-18(4,5)16(21)23-12-9-7-10-11(8-9)14(19)22-13(10)12;2*1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;;;;;;;;;;;;;;;;;;/h12H,8-11H2,1-7H3;2*9-13H,6-8H2,1-5H3;2*12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;18*1H4
• InChIKey: UGBYCVWSDOOMCD-UHFFFAOYSA-N
• XLogP: 32.41
• TPSA: 315.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.30
LogP ≤ 5	32.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)?

The IUPAC name of [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate) (CID 161082484) is [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate).

What is the SMILES notation for [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)?

The canonical SMILES for [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.

What is the InChIKey of [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)?

The InChIKey is UGBYCVWSDOOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6.2C18H26O6.2C18H30O2.C17H28O2.18CH4/c1-8-16(2,3)14(21)24-17(4,5)15(22)25-18(6)10-9-12-11-19(18,7)23-13(12)20;2*1-6-17(2,3)15(20)24-18(4,5)16(21)23-12-9-7-10-11(8-9)14(19)22-13(10)12;2*1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;;;;;;;;;;;;;;;;;;/h12H,8-11H2,1-7H3;2*9-13H,6-8H2,1-5H3;2*12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3;18*1H4.

What are the key properties of [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)?

[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate) has a molecular weight of 2141.30 g/mol, XLogP of 32.41, 26 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate) is sourced from PubChem (CID 161082484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).