methyl (6R,8R,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]dioxine-6-carboxylate

C21H21ClN4O6S — CID 164848615

About methyl (6R,8R,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]dioxine-6-carboxylate

methyl (6R,8R,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]dioxine-6-carboxylate (PubChem CID 164848615) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is methyl (6R,8R,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]dioxine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,8R,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]dioxine-6-carboxylate
• PubChem CID: 164848615
• Molecular Formula: C21H21ClN4O6S
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.09
• IUPAC Name: methyl (6R,8R,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]dioxine-6-carboxylate
• SMILES: COC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1OC
• InChI: InChI=1S/C21H21ClN4O6S/c1-28-17-15(26-8-12(24-25-26)19-23-14(22)10-33-19)16-13(31-18(17)20(27)29-2)9-30-21(32-16)11-6-4-3-5-7-11/h3-8,10,13,15-18,21H,9H2,1-2H3/t13?,15-,16-,17?,18+,21?/m0/s1
• InChIKey: UDTAFKMGSRRDPO-BTNVETLBSA-N
• XLogP: 2.67
• TPSA: 106.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8R,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]dioxine-6-carboxylate?

The IUPAC name of methyl (6R,8R,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]dioxine-6-carboxylate (CID 164848615) is methyl (6R,8R,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]dioxine-6-carboxylate.

What is the SMILES notation for methyl (6R,8R,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]dioxine-6-carboxylate?

The canonical SMILES for methyl (6R,8R,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]dioxine-6-carboxylate is COC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1OC.

What is the InChIKey of methyl (6R,8R,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]dioxine-6-carboxylate?

The InChIKey is UDTAFKMGSRRDPO-BTNVETLBSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-28-17-15(26-8-12(24-25-26)19-23-14(22)10-33-19)16-13(31-18(17)20(27)29-2)9-30-21(32-16)11-6-4-3-5-7-11/h3-8,10,13,15-18,21H,9H2,1-2H3/t13?,15-,16-,17?,18+,21?/m0/s1.

What are the key properties of methyl (6R,8R,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]dioxine-6-carboxylate?

methyl (6R,8R,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]dioxine-6-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,8R,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]dioxine-6-carboxylate is sourced from PubChem (CID 164848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).