methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C23H18F3N3O5 — CID 138505866

About methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 138505866) has the molecular formula C23H18F3N3O5 and a molecular weight of 473.41 g/mol. Its IUPAC name is methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
• PubChem CID: 138505866
• Molecular Formula: C23H18F3N3O5
• Molecular Weight: 473.41 g/mol
• Exact Mass: 473.12
• IUPAC Name: methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
• SMILES: COC(=O)C1=C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O1
• InChI: InChI=1S/C23H18F3N3O5/c1-31-22(30)18-9-17(21-19(33-18)11-32-23(34-21)12-5-3-2-4-6-12)29-10-16(27-28-29)13-7-14(24)20(26)15(25)8-13/h2-10,17,19,21,23H,11H2,1H3/t17-,19-,21-,23?/m1/s1
• InChIKey: XGWNRCJXIRKJTP-HUTUGTLRSA-N
• XLogP: 3.47
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
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 methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?

The IUPAC name of methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 138505866) is methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

What is the SMILES notation for methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?

The canonical SMILES for methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)C1=C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O1.

What is the InChIKey of methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?

The InChIKey is XGWNRCJXIRKJTP-HUTUGTLRSA-N. The full InChI is InChI=1S/C23H18F3N3O5/c1-31-22(30)18-9-17(21-19(33-18)11-32-23(34-21)12-5-3-2-4-6-12)29-10-16(27-28-29)13-7-14(24)20(26)15(25)8-13/h2-10,17,19,21,23H,11H2,1H3/t17-,19-,21-,23?/m1/s1.

What are the key properties of methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?

methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 138505866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).