[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate

C23H21F3N4O6 — CID 166457300

About [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate

[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate (PubChem CID 166457300) has the molecular formula C23H21F3N4O6 and a molecular weight of 506.44 g/mol. Its IUPAC name is [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate
• PubChem CID: 166457300
• Molecular Formula: C23H21F3N4O6
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.14
• IUPAC Name: [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate
• SMILES: O=C(O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCO2)c1cccnc1
• InChI: InChI=1S/C23H21F3N4O6/c24-14-7-13(8-15(25)18(14)26)16-10-30(29-28-16)19-20(32)17(11-31)36-23(4-2-6-34-23)21(19)35-22(33)12-3-1-5-27-9-12/h1,3,5,7-10,17,19-21,31-32H,2,4,6,11H2/t17-,19+,20+,21-,23+/m1/s1
• InChIKey: FWHMMUFGDXWEKR-KGWQXZSYSA-N
• XLogP: 1.78
• TPSA: 128.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate?

The IUPAC name of [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate (CID 166457300) is [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate?

The canonical SMILES for [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate is O=C(O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCO2)c1cccnc1.

What is the InChIKey of [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate?

The InChIKey is FWHMMUFGDXWEKR-KGWQXZSYSA-N. The full InChI is InChI=1S/C23H21F3N4O6/c24-14-7-13(8-15(25)18(14)26)16-10-30(29-28-16)19-20(32)17(11-31)36-23(4-2-6-34-23)21(19)35-22(33)12-3-1-5-27-9-12/h1,3,5,7-10,17,19-21,31-32H,2,4,6,11H2/t17-,19+,20+,21-,23+/m1/s1.

What are the key properties of [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate?

[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate has a molecular weight of 506.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate is sourced from PubChem (CID 166457300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).