1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

C22H23ClN4O6S — CID 171441723

About 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (PubChem CID 171441723) has the molecular formula C22H23ClN4O6S and a molecular weight of 506.97 g/mol. Its IUPAC name is 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• PubChem CID: 171441723
• Molecular Formula: C22H23ClN4O6S
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.10
• IUPAC Name: 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• SMILES: COCO[C@H]1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O
• InChI: InChI=1S/C22H23ClN4O6S/c1-12(28)18-20(31-11-29-2)17(27-8-14(25-26-27)21-24-16(23)10-34-21)19-15(32-18)9-30-22(33-19)13-6-4-3-5-7-13/h3-8,10,15,17-20,22H,9,11H2,1-2H3/t15?,17?,18-,19-,20-,22?/m0/s1
• InChIKey: DXLWMTGGUHWMJN-GLZQYVGSSA-N
• XLogP: 3.06
• TPSA: 106.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?

The IUPAC name of 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (CID 171441723) is 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.

What is the SMILES notation for 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?

The canonical SMILES for 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is COCO[C@H]1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O.

What is the InChIKey of 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?

The InChIKey is DXLWMTGGUHWMJN-GLZQYVGSSA-N. The full InChI is InChI=1S/C22H23ClN4O6S/c1-12(28)18-20(31-11-29-2)17(27-8-14(25-26-27)21-24-16(23)10-34-21)19-15(32-18)9-30-22(33-19)13-6-4-3-5-7-13/h3-8,10,15,17-20,22H,9,11H2,1-2H3/t15?,17?,18-,19-,20-,22?/m0/s1.

What are the key properties of 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?

1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone has a molecular weight of 506.97 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is sourced from PubChem (CID 171441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).