[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-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-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate

C101H182O30 — CID 161220852

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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 161220852) has the molecular formula C101H182O30 and a molecular weight of 1876.54 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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 161220852
• Molecular Formula: C101H182O30
• Molecular Weight: 1876.54 g/mol
• Exact Mass: 1875.27
• 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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
• SMILES: 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)OC1(C)CCC2CC1OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1CCC2CC1(C)OC2=O.CCC(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O
• InChI: InChI=1S/C19H30O6.4C18H28O6.10CH4/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;1-7-16(2,3)14(20)24-17(4,5)15(21)22-12-10-11-8-9-18(12,6)23-13(11)19;1-7-16(2,3)14(20)23-17(4,5)15(21)24-18(6)9-8-11-10-12(18)22-13(11)19;1-7-16(2,3)14(20)24-17(4,5)15(21)22-12-9-8-11-10-18(12,6)23-13(11)19;1-7-11(2)13(19)22-16(3,4)15(21)24-17(5)9-8-12-10-18(17,6)23-14(12)20;;;;;;;;;;/h12H,8-11H2,1-7H3;4*11-12H,7-10H2,1-6H3;10*1H4
• InChIKey: UXMGNUHEWZNCGU-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 394.50 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.54
LogP ≤ 5	20.61
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 [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-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-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate (CID 161220852) 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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate is 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)OC1(C)CCC2CC1OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1CCC2CC1(C)OC2=O.CCC(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O.

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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is UXMGNUHEWZNCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6.4C18H28O6.10CH4/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;1-7-16(2,3)14(20)24-17(4,5)15(21)22-12-10-11-8-9-18(12,6)23-13(11)19;1-7-16(2,3)14(20)23-17(4,5)15(21)24-18(6)9-8-11-10-12(18)22-13(11)19;1-7-16(2,3)14(20)24-17(4,5)15(21)22-12-9-8-11-10-18(12,6)23-13(11)19;1-7-11(2)13(19)22-16(3,4)15(21)24-17(5)9-8-12-10-18(17,6)23-14(12)20;;;;;;;;;;/h12H,8-11H2,1-7H3;4*11-12H,7-10H2,1-6H3;10*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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 1876.54 g/mol, XLogP of 20.61, 25 rotatable bonds, 0 hydrogen bond donors, and 30 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;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161220852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).