methyl (6R,8aR)-7-acetyloxy-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

C22H22N4O7S — CID 155573190

About methyl (6R,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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 155573190) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is methyl (6R,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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: 155573190
• Molecular Formula: C22H22N4O7S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.12
• IUPAC Name: methyl (6R,8aR)-7-acetyloxy-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]2C(n2cc(-c3nccs3)nn2)C1OC(C)=O
• InChI: InChI=1S/C22H22N4O7S/c1-12(27)31-18-16(26-10-14(24-25-26)20-23-8-9-34-20)17-15(32-19(18)21(28)29-2)11-30-22(33-17)13-6-4-3-5-7-13/h3-10,15-19,22H,11H2,1-2H3/t15?,16?,17-,18?,19+,22?/m0/s1
• InChIKey: ZMIHENVJXGTGOL-MORDKCTQSA-N
• XLogP: 1.93
• TPSA: 123.89 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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 155573190) is methyl (6R,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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]2C(n2cc(-c3nccs3)nn2)C1OC(C)=O.

What is the InChIKey of methyl (6R,8aR)-7-acetyloxy-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 ZMIHENVJXGTGOL-MORDKCTQSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-12(27)31-18-16(26-10-14(24-25-26)20-23-8-9-34-20)17-15(32-19(18)21(28)29-2)11-30-22(33-17)13-6-4-3-5-7-13/h3-10,15-19,22H,11H2,1-2H3/t15?,16?,17-,18?,19+,22?/m0/s1.

What are the key properties of methyl (6R,8aR)-7-acetyloxy-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,8aR)-7-acetyloxy-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 486.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,8aR)-7-acetyloxy-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 155573190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).