(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol

C19H22F3N3O4 — CID 167286005

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol (PubChem CID 167286005) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
• PubChem CID: 167286005
• Molecular Formula: C19H22F3N3O4
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.16
• IUPAC Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
• SMILES: CC1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCCO2
• InChI: InChI=1S/C19H22F3N3O4/c1-10-17(18(27)15(9-26)29-19(10)4-2-3-5-28-19)25-8-14(23-24-25)11-6-12(20)16(22)13(21)7-11/h6-8,10,15,17-18,26-27H,2-5,9H2,1H3/t10?,15-,17-,18+,19+/m1/s1
• InChIKey: QUXBHGAKAPSRPW-DVAQCNFVSA-N
• XLogP: 2.19
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol (CID 167286005) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol is CC1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCCO2.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?

The InChIKey is QUXBHGAKAPSRPW-DVAQCNFVSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-10-17(18(27)15(9-26)29-19(10)4-2-3-5-28-19)25-8-14(23-24-25)11-6-12(20)16(22)13(21)7-11/h6-8,10,15,17-18,26-27H,2-5,9H2,1H3/t10?,15-,17-,18+,19+/m1/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol?

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol has a molecular weight of 413.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol is sourced from PubChem (CID 167286005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).