[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate

C68H59N3O21 — CID 46217284

About [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate

[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate (PubChem CID 46217284) has the molecular formula C68H59N3O21 and a molecular weight of 1254.22 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate
• PubChem CID: 46217284
• Molecular Formula: C68H59N3O21
• Molecular Weight: 1254.22 g/mol
• Exact Mass: 1253.36
• IUPAC Name: [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](O[C@H]3[C@@H]4O[C@H](c5ccccc5)OC[C@H]4O[C@@H](O)[C@@H]3N3C(=O)c4ccccc4C3=O)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C68H59N3O21/c1-34(72)29-30-47(73)87-55-49(70-59(76)40-25-13-14-26-41(40)60(70)77)67(85-45-32-82-65(89-52(45)55)36-19-7-3-8-20-36)92-56-50(71-61(78)42-27-15-16-28-43(42)62(71)79)68(86-46-33-83-66(90-53(46)56)37-21-9-4-10-22-37)91-54-48(69-57(74)38-23-11-12-24-39(38)58(69)75)63(80)84-44-31-81-64(88-51(44)54)35-17-5-2-6-18-35/h2-28,44-46,48-56,63-68,80H,29-33H2,1H3/t44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,63-,64-,65-,66-,67+,68+/m1/s1
• InChIKey: VJSBSLWBNSLATR-HVOPOCTFSA-N
• XLogP: 5.54
• TPSA: 277.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.22
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The IUPAC name of [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate (CID 46217284) is [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](O[C@H]3[C@@H]4O[C@H](c5ccccc5)OC[C@H]4O[C@@H](O)[C@@H]3N3C(=O)c4ccccc4C3=O)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The InChIKey is VJSBSLWBNSLATR-HVOPOCTFSA-N. The full InChI is InChI=1S/C68H59N3O21/c1-34(72)29-30-47(73)87-55-49(70-59(76)40-25-13-14-26-41(40)60(70)77)67(85-45-32-82-65(89-52(45)55)36-19-7-3-8-20-36)92-56-50(71-61(78)42-27-15-16-28-43(42)62(71)79)68(86-46-33-83-66(90-53(46)56)37-21-9-4-10-22-37)91-54-48(69-57(74)38-23-11-12-24-39(38)58(69)75)63(80)84-44-31-81-64(88-51(44)54)35-17-5-2-6-18-35/h2-28,44-46,48-56,63-68,80H,29-33H2,1H3/t44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,63-,64-,65-,66-,67+,68+/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate has a molecular weight of 1254.22 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate is sourced from PubChem (CID 46217284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).