(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol

C25H23F6N3O5 — CID 166457341

About (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol

(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (PubChem CID 166457341) has the molecular formula C25H23F6N3O5 and a molecular weight of 559.46 g/mol. Its IUPAC name is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

• Compound Name: (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
• PubChem CID: 166457341
• Molecular Formula: C25H23F6N3O5
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.15
• IUPAC Name: (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
• SMILES: OC[C@H]1O[C@@]2(CCCO2)[C@H](OCc2cccc(C(F)(F)F)c2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C25H23F6N3O5/c26-16-8-14(9-17(27)20(16)28)18-10-34(33-32-18)21-22(36)19(11-35)39-24(5-2-6-38-24)23(21)37-12-13-3-1-4-15(7-13)25(29,30)31/h1,3-4,7-10,19,21-23,35-36H,2,5-6,11-12H2/t19-,21+,22+,23-,24+/m1/s1
• InChIKey: FFRZBEVITWBAKY-SKFMWMRISA-N
• XLogP: 3.77
• TPSA: 98.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol?

The IUPAC name of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol (CID 166457341) is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol.

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

The canonical SMILES for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol is OC[C@H]1O[C@@]2(CCCO2)[C@H](OCc2cccc(C(F)(F)F)c2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is FFRZBEVITWBAKY-SKFMWMRISA-N. The full InChI is InChI=1S/C25H23F6N3O5/c26-16-8-14(9-17(27)20(16)28)18-10-34(33-32-18)21-22(36)19(11-35)39-24(5-2-6-38-24)23(21)37-12-13-3-1-4-15(7-13)25(29,30)31/h1,3-4,7-10,19,21-23,35-36H,2,5-6,11-12H2/t19-,21+,22+,23-,24+/m1/s1.

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

(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol has a molecular weight of 559.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 166457341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).