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

C21H21ClN4O5S — CID 164546326

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

1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (PubChem CID 164546326) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• PubChem CID: 164546326
• Molecular Formula: C21H21ClN4O5S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.09
• IUPAC Name: 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• SMILES: COC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O
• InChI: InChI=1S/C21H21ClN4O5S/c1-11(27)17-19(28-2)16(26-8-13(24-25-26)20-23-15(22)10-32-20)18-14(30-17)9-29-21(31-18)12-6-4-3-5-7-12/h3-8,10,14,16-19,21H,9H2,1-2H3/t14?,16?,17-,18-,19?,21?/m0/s1
• InChIKey: KSESTQHCZKBRHH-FIPHTCTFSA-N
• XLogP: 3.08
• TPSA: 97.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (CID 164546326) is 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-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,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?

The canonical SMILES for 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is COC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(C)=O.

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

The InChIKey is KSESTQHCZKBRHH-FIPHTCTFSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-11(27)17-19(28-2)16(26-8-13(24-25-26)20-23-15(22)10-32-20)18-14(30-17)9-29-21(31-18)12-6-4-3-5-7-12/h3-8,10,14,16-19,21H,9H2,1-2H3/t14?,16?,17-,18-,19?,21?/m0/s1.

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

1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone has a molecular weight of 476.94 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is sourced from PubChem (CID 164546326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).