methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate

C24H22F3N3O6 — CID 155005702

About methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate

methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate (PubChem CID 155005702) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
• PubChem CID: 155005702
• Molecular Formula: C24H22F3N3O6
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
• SMILES: COC(=O)CC1OC2COC(c3ccccc3)OC2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C24H22F3N3O6/c1-33-19(31)9-17-22(32)21(23-18(35-17)11-34-24(36-23)12-5-3-2-4-6-12)30-10-16(28-29-30)13-7-14(25)20(27)15(26)8-13/h2-8,10,17-18,21-24,32H,9,11H2,1H3
• InChIKey: NRSQNTJSPBLZAC-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?

The IUPAC name of methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate (CID 155005702) is methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate.

What is the SMILES notation for methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?

The canonical SMILES for methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate is COC(=O)CC1OC2COC(c3ccccc3)OC2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?

The InChIKey is NRSQNTJSPBLZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-33-19(31)9-17-22(32)21(23-18(35-17)11-34-24(36-23)12-5-3-2-4-6-12)30-10-16(28-29-30)13-7-14(25)20(27)15(26)8-13/h2-8,10,17-18,21-24,32H,9,11H2,1H3.

What are the key properties of methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate?

methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate has a molecular weight of 505.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate is sourced from PubChem (CID 155005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).