1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole

C32H32F3N3O6 — CID 167424613

About 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 167424613) has the molecular formula C32H32F3N3O6 and a molecular weight of 611.62 g/mol. Its IUPAC name is 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

• Compound Name: 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole
• PubChem CID: 167424613
• Molecular Formula: C32H32F3N3O6
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.22
• IUPAC Name: 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole
• SMILES: COC[C@@H](OCc1ccccc1)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC
• InChI: InChI=1S/C32H32F3N3O6/c1-39-17-25(41-16-19-9-5-3-6-10-19)30-31(40-2)28(29-26(43-30)18-42-32(44-29)20-11-7-4-8-12-20)38-15-24(36-37-38)21-13-22(33)27(35)23(34)14-21/h3-15,25-26,28-32H,16-18H2,1-2H3/t25-,26?,28+,29+,30+,31?,32?/m1/s1
• InChIKey: AKCZAWXFBGYGTO-ODDVPXBOSA-N
• XLogP: 5.03
• TPSA: 86.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole?

The IUPAC name of 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 167424613) is 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole.

What is the SMILES notation for 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole?

The canonical SMILES for 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole is COC[C@@H](OCc1ccccc1)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC.

What is the InChIKey of 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole?

The InChIKey is AKCZAWXFBGYGTO-ODDVPXBOSA-N. The full InChI is InChI=1S/C32H32F3N3O6/c1-39-17-25(41-16-19-9-5-3-6-10-19)30-31(40-2)28(29-26(43-30)18-42-32(44-29)20-11-7-4-8-12-20)38-15-24(36-37-38)21-13-22(33)27(35)23(34)14-21/h3-15,25-26,28-32H,16-18H2,1-2H3/t25-,26?,28+,29+,30+,31?,32?/m1/s1.

What are the key properties of 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole?

1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 611.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 167424613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).