(6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H18Cl2F3N3O4S — CID 166587142

About (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 166587142) has the molecular formula C21H18Cl2F3N3O4S and a molecular weight of 536.36 g/mol. Its IUPAC name is (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 166587142
• Molecular Formula: C21H18Cl2F3N3O4S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 535.03
• IUPAC Name: (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: [N-]=[N+]=N[C@@H]1C(OCC(F)(F)F)[C@@H](Sc2ccc(Cl)c(Cl)c2)OC2COC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C21H18Cl2F3N3O4S/c22-13-7-6-12(8-14(13)23)34-20-18(31-10-21(24,25)26)16(28-29-27)17-15(32-20)9-30-19(33-17)11-4-2-1-3-5-11/h1-8,15-20H,9-10H2/t15?,16-,17-,18?,19?,20+/m0/s1
• InChIKey: ZSOBYOFXOAOPOH-LNPFTANKSA-N
• XLogP: 6.55
• TPSA: 85.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 166587142) is (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is [N-]=[N+]=N[C@@H]1C(OCC(F)(F)F)[C@@H](Sc2ccc(Cl)c(Cl)c2)OC2COC(c3ccccc3)O[C@@H]21.

What is the InChIKey of (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is ZSOBYOFXOAOPOH-LNPFTANKSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4S/c22-13-7-6-12(8-14(13)23)34-20-18(31-10-21(24,25)26)16(28-29-27)17-15(32-20)9-30-19(33-17)11-4-2-1-3-5-11/h1-8,15-20H,9-10H2/t15?,16-,17-,18?,19?,20+/m0/s1.

What are the key properties of (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 536.36 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 166587142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).