6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

C16H24F2O3 — CID 123313953

About 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane

6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (PubChem CID 123313953) has the molecular formula C16H24F2O3 and a molecular weight of 302.36 g/mol. Its IUPAC name is 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

Molecular Properties

• Compound Name: 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
• PubChem CID: 123313953
• Molecular Formula: C16H24F2O3
• Molecular Weight: 302.36 g/mol
• Exact Mass: 302.17
• IUPAC Name: 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
• SMILES: COC1C(C2(C)OC2CC=C(C)C)C2(CCC1(F)F)CO2
• InChI: InChI=1S/C16H24F2O3/c1-10(2)5-6-11-14(3,21-11)12-13(19-4)16(17,18)8-7-15(12)9-20-15/h5,11-13H,6-9H2,1-4H3
• InChIKey: WUSAVIXVOURMMM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 34.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.36
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?

The IUPAC name of 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane (CID 123313953) is 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane.

What is the SMILES notation for 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?

The canonical SMILES for 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is COC1C(C2(C)OC2CC=C(C)C)C2(CCC1(F)F)CO2.

What is the InChIKey of 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?

The InChIKey is WUSAVIXVOURMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O3/c1-10(2)5-6-11-14(3,21-11)12-13(19-4)16(17,18)8-7-15(12)9-20-15/h5,11-13H,6-9H2,1-4H3.

What are the key properties of 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane?

6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane has a molecular weight of 302.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-difluoro-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 123313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).