(2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

C28H34FN3O6Si — CID 142552524

About (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid

(2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (PubChem CID 142552524) has the molecular formula C28H34FN3O6Si and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
• PubChem CID: 142552524
• Molecular Formula: C28H34FN3O6Si
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.22
• IUPAC Name: (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
• SMILES: CC[Si](CC)(CC)O[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1C(=O)O
• InChI: InChI=1S/C28H34FN3O6Si/c1-4-39(5-2,6-3)38-25-23(32-16-21(30-31-32)19-13-10-14-20(29)15-19)24-22(36-26(25)27(33)34)17-35-28(37-24)18-11-8-7-9-12-18/h7-16,22-26,28H,4-6,17H2,1-3H3,(H,33,34)/t22-,23+,24+,25-,26-,28+/m1/s1
• InChIKey: QHZUIRWIVSNOGO-HLRRJKNGSA-N
• XLogP: 4.98
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?

The IUPAC name of (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid (CID 142552524) is (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid.

What is the SMILES notation for (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?

The canonical SMILES for (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is CC[Si](CC)(CC)O[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1C(=O)O.

What is the InChIKey of (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?

The InChIKey is QHZUIRWIVSNOGO-HLRRJKNGSA-N. The full InChI is InChI=1S/C28H34FN3O6Si/c1-4-39(5-2,6-3)38-25-23(32-16-21(30-31-32)19-13-10-14-20(29)15-19)24-22(36-26(25)27(33)34)17-35-28(37-24)18-11-8-7-9-12-18/h7-16,22-26,28H,4-6,17H2,1-3H3,(H,33,34)/t22-,23+,24+,25-,26-,28+/m1/s1.

What are the key properties of (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid?

(2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid is sourced from PubChem (CID 142552524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).