(4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C33H36FN5O6 — CID 166844885

About (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 166844885) has the molecular formula C33H36FN5O6 and a molecular weight of 617.68 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

• Compound Name: (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• PubChem CID: 166844885
• Molecular Formula: C33H36FN5O6
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.26
• IUPAC Name: (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• SMILES: OCC1CN(C[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)CCN1c1ccc(O)cc1
• InChI: InChI=1S/C33H36FN5O6/c34-23-8-4-7-22(15-23)27-17-39(36-35-27)30-31(42)28(44-29-20-43-33(45-32(29)30)21-5-2-1-3-6-21)18-37-13-14-38(25(16-37)19-40)24-9-11-26(41)12-10-24/h1-12,15,17,25,28-33,40-42H,13-14,16,18-20H2/t25?,28-,29+,30+,31-,32-,33?/m0/s1
• InChIKey: GNOWMYAAHCNNMR-JJMMAVAJSA-N
• XLogP: 2.76
• TPSA: 125.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The IUPAC name of (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 166844885) is (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

What is the SMILES notation for (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The canonical SMILES for (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is OCC1CN(C[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)CCN1c1ccc(O)cc1.

What is the InChIKey of (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The InChIKey is GNOWMYAAHCNNMR-JJMMAVAJSA-N. The full InChI is InChI=1S/C33H36FN5O6/c34-23-8-4-7-22(15-23)27-17-39(36-35-27)30-31(42)28(44-29-20-43-33(45-32(29)30)21-5-2-1-3-6-21)18-37-13-14-38(25(16-37)19-40)24-9-11-26(41)12-10-24/h1-12,15,17,25,28-33,40-42H,13-14,16,18-20H2/t25?,28-,29+,30+,31-,32-,33?/m0/s1.

What are the key properties of (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

(4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 617.68 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-6-[[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 166844885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).