(2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol

C31H30F3N3O6 — CID 167424593

About (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol

(2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol (PubChem CID 167424593) has the molecular formula C31H30F3N3O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol.

Molecular Properties

• Compound Name: (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol
• PubChem CID: 167424593
• Molecular Formula: C31H30F3N3O6
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.21
• IUPAC Name: (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol
• SMILES: COC1[C@H]([C@@H](CO)OCc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C31H30F3N3O6/c1-39-30-27(37-14-23(35-36-37)20-12-21(32)26(34)22(33)13-20)28-25(17-41-31(43-28)19-10-6-3-7-11-19)42-29(30)24(15-38)40-16-18-8-4-2-5-9-18/h2-14,24-25,27-31,38H,15-17H2,1H3/t24-,25?,27+,28+,29+,30?,31?/m1/s1
• InChIKey: DXUXPCLPCCLOOB-RDQANCDJSA-N
• XLogP: 4.38
• TPSA: 97.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.38
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 (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol?

The IUPAC name of (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol (CID 167424593) is (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol.

What is the SMILES notation for (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol?

The canonical SMILES for (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol is COC1[C@H]([C@@H](CO)OCc2ccccc2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol?

The InChIKey is DXUXPCLPCCLOOB-RDQANCDJSA-N. The full InChI is InChI=1S/C31H30F3N3O6/c1-39-30-27(37-14-23(35-36-37)20-12-21(32)26(34)22(33)13-20)28-25(17-41-31(43-28)19-10-6-3-7-11-19)42-29(30)24(15-38)40-16-18-8-4-2-5-9-18/h2-14,24-25,27-31,38H,15-17H2,1H3/t24-,25?,27+,28+,29+,30?,31?/m1/s1.

What are the key properties of (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol?

(2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol has a molecular weight of 597.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6R,8R,8aR)-7-methoxy-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]-2-phenylmethoxyethanol is sourced from PubChem (CID 167424593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).