3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine

C21H20BrN5O4S — CID 166587095

About 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine

3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine (PubChem CID 166587095) has the molecular formula C21H20BrN5O4S and a molecular weight of 518.39 g/mol. Its IUPAC name is 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine.

Molecular Properties

• Compound Name: 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine
• PubChem CID: 166587095
• Molecular Formula: C21H20BrN5O4S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.04
• IUPAC Name: 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine
• SMILES: [C-]#[N+]c1ncc(Br)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])C1OCC
• InChI: InChI=1S/C21H20BrN5O4S/c1-3-28-18-16(26-27-23)17-14(11-29-20(31-17)12-7-5-4-6-8-12)30-21(18)32-15-9-13(22)10-25-19(15)24-2/h4-10,14,16-18,20-21H,3,11H2,1H3/t14?,16-,17-,18?,20?,21+/m0/s1
• InChIKey: KDGYQQSCSSPATQ-SDCDCCDFSA-N
• XLogP: 5.41
• TPSA: 102.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine?

The IUPAC name of 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine (CID 166587095) is 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine.

What is the SMILES notation for 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine?

The canonical SMILES for 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine is [C-]#[N+]c1ncc(Br)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])C1OCC.

What is the InChIKey of 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine?

The InChIKey is KDGYQQSCSSPATQ-SDCDCCDFSA-N. The full InChI is InChI=1S/C21H20BrN5O4S/c1-3-28-18-16(26-27-23)17-14(11-29-20(31-17)12-7-5-4-6-8-12)30-21(18)32-15-9-13(22)10-25-19(15)24-2/h4-10,14,16-18,20-21H,3,11H2,1H3/t14?,16-,17-,18?,20?,21+/m0/s1.

What are the key properties of 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine?

3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine has a molecular weight of 518.39 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6R,8S,8aR)-8-azido-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromo-2-isocyanopyridine is sourced from PubChem (CID 166587095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).