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

C21H21ClN4O4S — CID 167537670

About 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methyl-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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (PubChem CID 167537670) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methyl-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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• PubChem CID: 167537670
• Molecular Formula: C21H21ClN4O4S
• Molecular Weight: 460.94 g/mol
• Exact Mass: 460.10
• IUPAC Name: 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
• SMILES: CC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3nc(Cl)cs3)nn2)[C@@H]1C
• InChI: InChI=1S/C21H21ClN4O4S/c1-11-17(26-8-14(24-25-26)20-23-16(22)10-31-20)19-15(29-18(11)12(2)27)9-28-21(30-19)13-6-4-3-5-7-13/h3-8,10-11,15,17-19,21H,9H2,1-2H3/t11-,15?,17?,18+,19-,21?/m0/s1
• InChIKey: ATJODNWUXXEPFR-NVDYOXINSA-N
• XLogP: 3.70
• TPSA: 88.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methyl-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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (CID 167537670) is 1-[(6R,7S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methyl-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-methyl-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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is CC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3nc(Cl)cs3)nn2)[C@@H]1C.

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

The InChIKey is ATJODNWUXXEPFR-NVDYOXINSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-11-17(26-8-14(24-25-26)20-23-16(22)10-31-20)19-15(29-18(11)12(2)27)9-28-21(30-19)13-6-4-3-5-7-13/h3-8,10-11,15,17-19,21H,9H2,1-2H3/t11-,15?,17?,18+,19-,21?/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-methyl-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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone has a molecular weight of 460.94 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is sourced from PubChem (CID 167537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).