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

C26H26F3N3O7 — CID 174231554

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

[(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate (PubChem CID 174231554) has the molecular formula C26H26F3N3O7 and a molecular weight of 549.50 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate
• PubChem CID: 174231554
• Molecular Formula: C26H26F3N3O7
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.17
• IUPAC Name: [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)O[C@@H]2[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O[C@]23CCCCO3)c1
• InChI: InChI=1S/C26H26F3N3O7/c1-36-16-6-4-5-14(9-16)25(35)38-24-22(23(34)20(13-33)39-26(24)7-2-3-8-37-26)32-12-19(30-31-32)15-10-17(27)21(29)18(28)11-15/h4-6,9-12,20,22-24,33-34H,2-3,7-8,13H2,1H3/t20-,22-,23+,24-,26-/m1/s1
• InChIKey: NJOJOOHMKHVJNS-DNMDETFRSA-N
• XLogP: 2.79
• TPSA: 125.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	2.79
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 [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate (CID 174231554) is [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate.

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

The canonical SMILES for [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H]2[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O[C@]23CCCCO3)c1.

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

The InChIKey is NJOJOOHMKHVJNS-DNMDETFRSA-N. The full InChI is InChI=1S/C26H26F3N3O7/c1-36-16-6-4-5-14(9-16)25(35)38-24-22(23(34)20(13-33)39-26(24)7-2-3-8-37-26)32-12-19(30-31-32)15-10-17(27)21(29)18(28)11-15/h4-6,9-12,20,22-24,33-34H,2-3,7-8,13H2,1H3/t20-,22-,23+,24-,26-/m1/s1.

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

[(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate has a molecular weight of 549.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate is sourced from PubChem (CID 174231554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).