8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane

C25H40F2O4S2 — CID 173449174

About 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane

8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane (PubChem CID 173449174) has the molecular formula C25H40F2O4S2 and a molecular weight of 506.72 g/mol. Its IUPAC name is 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

• Compound Name: 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane
• PubChem CID: 173449174
• Molecular Formula: C25H40F2O4S2
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.23
• IUPAC Name: 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane
• SMILES: CCCCC(F)(F)C(C=CC1CCC2(OCCO2)C1CCC1SCCS1)OC1CCCCO1
• InChI: InChI=1S/C25H40F2O4S2/c1-2-3-12-24(26,27)21(31-22-6-4-5-14-28-22)9-7-19-11-13-25(29-15-16-30-25)20(19)8-10-23-32-17-18-33-23/h7,9,19-23H,2-6,8,10-18H2,1H3
• InChIKey: YFWBBGJFXCPSED-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane?

The IUPAC name of 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane (CID 173449174) is 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane.

What is the SMILES notation for 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane?

The canonical SMILES for 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane is CCCCC(F)(F)C(C=CC1CCC2(OCCO2)C1CCC1SCCS1)OC1CCCCO1.

What is the InChIKey of 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane?

The InChIKey is YFWBBGJFXCPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F2O4S2/c1-2-3-12-24(26,27)21(31-22-6-4-5-14-28-22)9-7-19-11-13-25(29-15-16-30-25)20(19)8-10-23-32-17-18-33-23/h7,9,19-23H,2-6,8,10-18H2,1H3.

What are the key properties of 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane?

8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane has a molecular weight of 506.72 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-9-[2-(1,3-dithiolan-2-yl)ethyl]-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 173449174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).