(6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C20H17ClF3N3O4S — CID 166587065

About (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 166587065) has the molecular formula C20H17ClF3N3O4S and a molecular weight of 487.89 g/mol. Its IUPAC name is (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

• Compound Name: (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• PubChem CID: 166587065
• Molecular Formula: C20H17ClF3N3O4S
• Molecular Weight: 487.89 g/mol
• Exact Mass: 487.06
• IUPAC Name: (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• SMILES: [N-]=[N+]=NC1[C@H]2OC(c3ccccc3)OCC2O[C@H](Sc2ccc(C(F)(F)F)c(Cl)c2)[C@H]1O
• InChI: InChI=1S/C20H17ClF3N3O4S/c21-13-8-11(6-7-12(13)20(22,23)24)32-19-16(28)15(26-27-25)17-14(30-19)9-29-18(31-17)10-4-2-1-3-5-10/h1-8,14-19,28H,9H2/t14?,15?,16-,17-,18?,19+/m0/s1
• InChIKey: OCQPMFRYUPOQJE-CYANLIPSSA-N
• XLogP: 5.33
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The IUPAC name of (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 166587065) is (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

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

The canonical SMILES for (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is [N-]=[N+]=NC1[C@H]2OC(c3ccccc3)OCC2O[C@H](Sc2ccc(C(F)(F)F)c(Cl)c2)[C@H]1O.

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

The InChIKey is OCQPMFRYUPOQJE-CYANLIPSSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4S/c21-13-8-11(6-7-12(13)20(22,23)24)32-19-16(28)15(26-27-25)17-14(30-19)9-29-18(31-17)10-4-2-1-3-5-10/h1-8,14-19,28H,9H2/t14?,15?,16-,17-,18?,19+/m0/s1.

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

(6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 487.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 166587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).