7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one

C17H21F3O4 — CID 123418814

About 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one

7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (PubChem CID 123418814) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.

Molecular Properties

• Compound Name: 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
• PubChem CID: 123418814
• Molecular Formula: C17H21F3O4
• Molecular Weight: 346.35 g/mol
• Exact Mass: 346.14
• IUPAC Name: 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
• SMILES: COC1C(=O)C=C(C)C2(CO2)C1C1(C)OC1CC=C(C)C(F)(F)F
• InChI: InChI=1S/C17H21F3O4/c1-9(17(18,19)20)5-6-12-15(3,24-12)14-13(22-4)11(21)7-10(2)16(14)8-23-16/h5,7,12-14H,6,8H2,1-4H3
• InChIKey: XNJQBDIMJOALEN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 51.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.35
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?

The IUPAC name of 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one (CID 123418814) is 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one.

What is the SMILES notation for 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?

The canonical SMILES for 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is COC1C(=O)C=C(C)C2(CO2)C1C1(C)OC1CC=C(C)C(F)(F)F.

What is the InChIKey of 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?

The InChIKey is XNJQBDIMJOALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-9(17(18,19)20)5-6-12-15(3,24-12)14-13(22-4)11(21)7-10(2)16(14)8-23-16/h5,7,12-14H,6,8H2,1-4H3.

What are the key properties of 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one?

7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one has a molecular weight of 346.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one is sourced from PubChem (CID 123418814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).