[2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone

C23H23BrN4O5S — CID 162699950

About [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone

[2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone (PubChem CID 162699950) has the molecular formula C23H23BrN4O5S and a molecular weight of 547.43 g/mol. Its IUPAC name is [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone
• PubChem CID: 162699950
• Molecular Formula: C23H23BrN4O5S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.06
• IUPAC Name: [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone
• SMILES: [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)ccc2C(=O)N2CCC2)OC2COC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C23H23BrN4O5S/c24-14-7-8-15(21(30)28-9-4-10-28)17(11-14)34-23-19(29)18(26-27-25)20-16(32-23)12-31-22(33-20)13-5-2-1-3-6-13/h1-3,5-8,11,16,18-20,22-23,29H,4,9-10,12H2/t16?,18-,19?,20+,22?,23-/m1/s1
• InChIKey: GOJSRJXUHRDVPK-IFKJNGKMSA-N
• XLogP: 4.27
• TPSA: 116.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone?

The IUPAC name of [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone (CID 162699950) is [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone.

What is the SMILES notation for [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone?

The canonical SMILES for [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone is [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)ccc2C(=O)N2CCC2)OC2COC(c3ccccc3)O[C@@H]21.

What is the InChIKey of [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone?

The InChIKey is GOJSRJXUHRDVPK-IFKJNGKMSA-N. The full InChI is InChI=1S/C23H23BrN4O5S/c24-14-7-8-15(21(30)28-9-4-10-28)17(11-14)34-23-19(29)18(26-27-25)20-16(32-23)12-31-22(33-20)13-5-2-1-3-6-13/h1-3,5-8,11,16,18-20,22-23,29H,4,9-10,12H2/t16?,18-,19?,20+,22?,23-/m1/s1.

What are the key properties of [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone?

[2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone has a molecular weight of 547.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-bromophenyl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 162699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).