(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one

C13H9F13O2 — CID 101060060

About (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one (PubChem CID 101060060) has the molecular formula C13H9F13O2 and a molecular weight of 444.19 g/mol. Its IUPAC name is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one.

Molecular Properties

• Compound Name: (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one
• PubChem CID: 101060060
• Molecular Formula: C13H9F13O2
• Molecular Weight: 444.19 g/mol
• Exact Mass: 444.04
• IUPAC Name: (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one
• SMILES: O=C1C=CO[C@@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
• InChI: InChI=1S/C13H9F13O2/c14-8(15,3-1-7-5-6(27)2-4-28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2,4,7H,1,3,5H2/t7-/m0/s1
• InChIKey: FHWHZYVXAFPALG-ZETCQYMHSA-N
• XLogP: 5.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.19
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one?

The IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one (CID 101060060) is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one.

What is the SMILES notation for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one?

The canonical SMILES for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one is O=C1C=CO[C@@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.

What is the InChIKey of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one?

The InChIKey is FHWHZYVXAFPALG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H9F13O2/c14-8(15,3-1-7-5-6(27)2-4-28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2,4,7H,1,3,5H2/t7-/m0/s1.

What are the key properties of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one?

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one has a molecular weight of 444.19 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 101060060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).