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

C19H19Br2NO4S — CID 155570929

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

(6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 155570929) has the molecular formula C19H19Br2NO4S and a molecular weight of 517.24 g/mol. Its IUPAC name is (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

• Compound Name: (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• PubChem CID: 155570929
• Molecular Formula: C19H19Br2NO4S
• Molecular Weight: 517.24 g/mol
• Exact Mass: 514.94
• IUPAC Name: (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• SMILES: CC1C(O)[C@@H](Sc2cc(Br)cnc2Br)OC2COC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C19H19Br2NO4S/c1-10-15(23)19(27-14-7-12(20)8-22-17(14)21)25-13-9-24-18(26-16(10)13)11-5-3-2-4-6-11/h2-8,10,13,15-16,18-19,23H,9H2,1H3/t10?,13?,15?,16-,18?,19-/m1/s1
• InChIKey: IAEZRUMFINKLGP-IVGJPBFYSA-N
• XLogP: 4.53
• TPSA: 60.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.24
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 155570929) is (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

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

The canonical SMILES for (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CC1C(O)[C@@H](Sc2cc(Br)cnc2Br)OC2COC(c3ccccc3)O[C@@H]21.

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

The InChIKey is IAEZRUMFINKLGP-IVGJPBFYSA-N. The full InChI is InChI=1S/C19H19Br2NO4S/c1-10-15(23)19(27-14-7-12(20)8-22-17(14)21)25-13-9-24-18(26-16(10)13)11-5-3-2-4-6-11/h2-8,10,13,15-16,18-19,23H,9H2,1H3/t10?,13?,15?,16-,18?,19-/m1/s1.

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

(6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 517.24 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aR)-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 155570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).