methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C21H22N4O5S — CID 167690811

About methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 167690811) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
• PubChem CID: 167690811
• Molecular Formula: C21H22N4O5S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.13
• IUPAC Name: methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
• SMILES: COC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nccs3)nn2)C1C
• InChI: InChI=1S/C21H22N4O5S/c1-12-16(25-10-14(23-24-25)19-22-8-9-31-19)18-15(29-17(12)20(26)27-2)11-28-21(30-18)13-6-4-3-5-7-13/h3-10,12,15-18,21H,11H2,1-2H3/t12?,15?,16-,17-,18+,21?/m1/s1
• InChIKey: WXKHXUMEPQRELH-IJWYNIDJSA-N
• XLogP: 2.63
• TPSA: 97.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 167690811) is methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

What is the SMILES notation for methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?

The canonical SMILES for methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nccs3)nn2)C1C.

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

The InChIKey is WXKHXUMEPQRELH-IJWYNIDJSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12-16(25-10-14(23-24-25)19-22-8-9-31-19)18-15(29-17(12)20(26)27-2)11-28-21(30-18)13-6-4-3-5-7-13/h3-10,12,15-18,21H,11H2,1-2H3/t12?,15?,16-,17-,18+,21?/m1/s1.

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

methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,8R,8aR)-7-methyl-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 167690811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).