(3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one

C14H12F16O8 — CID 90907812

About (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one

(3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one (PubChem CID 90907812) has the molecular formula C14H12F16O8 and a molecular weight of 612.21 g/mol. Its IUPAC name is (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one.

Molecular Properties

• Compound Name: (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one
• PubChem CID: 90907812
• Molecular Formula: C14H12F16O8
• Molecular Weight: 612.21 g/mol
• Exact Mass: 612.03
• IUPAC Name: (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one
• SMILES: O=C(COC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C14H12F16O8/c15-7(8(16,17)36-2-4(33)6(35)5(34)3(32)1-31)37-14(29,30)10(20,12(24,25)26)38-13(27,28)9(18,19)11(21,22)23/h3,5-7,31-32,34-35H,1-2H2/t3-,5+,6-,7?,10?/m0/s1
• InChIKey: ISIDUNHHDGBGPD-OQNGSMNPSA-N
• XLogP: 2.18
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.21
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one?

The IUPAC name of (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one (CID 90907812) is (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one.

What is the SMILES notation for (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one?

The canonical SMILES for (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one is O=C(COC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one?

The InChIKey is ISIDUNHHDGBGPD-OQNGSMNPSA-N. The full InChI is InChI=1S/C14H12F16O8/c15-7(8(16,17)36-2-4(33)6(35)5(34)3(32)1-31)37-14(29,30)10(20,12(24,25)26)38-13(27,28)9(18,19)11(21,22)23/h3,5-7,31-32,34-35H,1-2H2/t3-,5+,6-,7?,10?/m0/s1.

What are the key properties of (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one?

(3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one has a molecular weight of 612.21 g/mol, XLogP of 2.18, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one is sourced from PubChem (CID 90907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).