2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile

C29H22ClF3N4O4S — CID 166951119

About 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile

2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile (PubChem CID 166951119) has the molecular formula C29H22ClF3N4O4S and a molecular weight of 615.03 g/mol. Its IUPAC name is 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile
• PubChem CID: 166951119
• Molecular Formula: C29H22ClF3N4O4S
• Molecular Weight: 615.03 g/mol
• Exact Mass: 614.10
• IUPAC Name: 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile
• SMILES: CO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)ccc1C#N
• InChI: InChI=1S/C29H22ClF3N4O4S/c1-38-27-25(37-13-21(35-36-37)17-9-19(31)24(33)20(32)10-17)26-22(14-39-28(41-26)15-5-3-2-4-6-15)40-29(27)42-23-11-18(30)8-7-16(23)12-34/h2-11,13,22,25-29H,14H2,1H3/t22?,25?,26-,27-,28?,29+/m0/s1
• InChIKey: HXWNKBLBKGKBFG-YWYUTOCBSA-N
• XLogP: 6.07
• TPSA: 91.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.03
LogP ≤ 5	6.07
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 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile?

The IUPAC name of 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile (CID 166951119) is 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile.

What is the SMILES notation for 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile?

The canonical SMILES for 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile is CO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)ccc1C#N.

What is the InChIKey of 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile?

The InChIKey is HXWNKBLBKGKBFG-YWYUTOCBSA-N. The full InChI is InChI=1S/C29H22ClF3N4O4S/c1-38-27-25(37-13-21(35-36-37)17-9-19(31)24(33)20(32)10-17)26-22(14-39-28(41-26)15-5-3-2-4-6-15)40-29(27)42-23-11-18(30)8-7-16(23)12-34/h2-11,13,22,25-29H,14H2,1H3/t22?,25?,26-,27-,28?,29+/m0/s1.

What are the key properties of 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile?

2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile has a molecular weight of 615.03 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R,7S,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]sulfanyl]-4-chlorobenzonitrile is sourced from PubChem (CID 166951119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).