1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole

C28H22Cl3F2N3O4S — CID 166047614

About 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole

1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole (PubChem CID 166047614) has the molecular formula C28H22Cl3F2N3O4S and a molecular weight of 640.92 g/mol. Its IUPAC name is 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole.

Molecular Properties

• Compound Name: 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole
• PubChem CID: 166047614
• Molecular Formula: C28H22Cl3F2N3O4S
• Molecular Weight: 640.92 g/mol
• Exact Mass: 639.04
• IUPAC Name: 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole
• SMILES: CO[C@H]1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H22Cl3F2N3O4S/c1-37-26-24(36-12-21(34-35-36)15-9-19(32)23(31)20(33)10-15)25-22(13-38-27(40-25)14-5-3-2-4-6-14)39-28(26)41-16-7-8-17(29)18(30)11-16/h2-12,22,24-28H,13H2,1H3/t22?,24?,25-,26-,27?,28+/m0/s1
• InChIKey: XOSJHYJWYMQVGH-QTOSHHIDSA-N
• XLogP: 7.37
• TPSA: 67.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.92
LogP ≤ 5	7.37
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 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole?

The IUPAC name of 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole (CID 166047614) is 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole.

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

The canonical SMILES for 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole is CO[C@H]1C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1ccc(Cl)c(Cl)c1.

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

The InChIKey is XOSJHYJWYMQVGH-QTOSHHIDSA-N. The full InChI is InChI=1S/C28H22Cl3F2N3O4S/c1-37-26-24(36-12-21(34-35-36)15-9-19(32)23(31)20(33)10-15)25-22(13-38-27(40-25)14-5-3-2-4-6-14)39-28(26)41-16-7-8-17(29)18(30)11-16/h2-12,22,24-28H,13H2,1H3/t22?,24?,25-,26-,27?,28+/m0/s1.

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

1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole has a molecular weight of 640.92 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole is sourced from PubChem (CID 166047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).