[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate

C18H28O6 — CID 163555650

About [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate

[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 163555650) has the molecular formula C18H28O6 and a molecular weight of 340.42 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-dimethylpropanoate.

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-dimethylpropanoate
• PubChem CID: 163555650
• Molecular Formula: C18H28O6
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.19
• 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-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O
• InChI: InChI=1S/C18H28O6/c1-15(2,3)13(20)23-16(4,5)14(21)24-17(6)9-8-11-10-18(17,7)22-12(11)19/h11H,8-10H2,1-7H3
• InChIKey: FMUMPQLEWRDKKS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dimethylpropanoate?

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-dimethylpropanoate (CID 163555650) is [1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

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-dimethylpropanoate?

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-dimethylpropanoate is CC(C)(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-dimethylpropanoate?

The InChIKey is FMUMPQLEWRDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-15(2,3)13(20)23-16(4,5)14(21)24-17(6)9-8-11-10-18(17,7)22-12(11)19/h11H,8-10H2,1-7H3.

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-dimethylpropanoate?

[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 340.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-dimethylpropanoate is sourced from PubChem (CID 163555650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).