(6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C18H16Br2N4O4S — CID 162700035

About (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 162700035) has the molecular formula C18H16Br2N4O4S and a molecular weight of 544.23 g/mol. Its IUPAC name is (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

• Compound Name: (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• PubChem CID: 162700035
• Molecular Formula: C18H16Br2N4O4S
• Molecular Weight: 544.23 g/mol
• Exact Mass: 541.93
• IUPAC Name: (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• SMILES: [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)cnc2Br)OC2COC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C18H16Br2N4O4S/c19-10-6-12(16(20)22-7-10)29-18-14(25)13(23-24-21)15-11(27-18)8-26-17(28-15)9-4-2-1-3-5-9/h1-7,11,13-15,17-18,25H,8H2/t11?,13-,14?,15+,17?,18-/m1/s1
• InChIKey: IOMTUPXAAFATSY-IHNZVMEPSA-N
• XLogP: 4.58
• TPSA: 109.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.23
LogP ≤ 5	4.58
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': '2-halo_pyridine', '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,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The IUPAC name of (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 162700035) is (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)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,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The canonical SMILES for (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Br)cnc2Br)OC2COC(c3ccccc3)O[C@@H]21.

What is the InChIKey of (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The InChIKey is IOMTUPXAAFATSY-IHNZVMEPSA-N. The full InChI is InChI=1S/C18H16Br2N4O4S/c19-10-6-12(16(20)22-7-10)29-18-14(25)13(23-24-21)15-11(27-18)8-26-17(28-15)9-4-2-1-3-5-9/h1-7,11,13-15,17-18,25H,8H2/t11?,13-,14?,15+,17?,18-/m1/s1.

What are the key properties of (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

(6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 544.23 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,8aR)-8-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 162700035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).