[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate

C37H32N4O9 — CID 11250955

About [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate

[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate (PubChem CID 11250955) has the molecular formula C37H32N4O9 and a molecular weight of 676.68 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate
• PubChem CID: 11250955
• Molecular Formula: C37H32N4O9
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.22
• IUPAC Name: [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate
• SMILES: COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OC(=O)Cc3ccccc3CN=[N+]=[N-])[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C37H32N4O9/c1-45-25-15-17-26(18-16-25)47-37-31(41-34(43)27-13-7-8-14-28(27)35(41)44)33(49-30(42)19-23-11-5-6-12-24(23)20-39-40-38)32-29(48-37)21-46-36(50-32)22-9-3-2-4-10-22/h2-18,29,31-33,36-37H,19-21H2,1H3/t29-,31-,32-,33-,36-,37-/m1/s1
• InChIKey: HIIXNIHOTHZUJL-WIRAJARKSA-N
• XLogP: 5.54
• TPSA: 158.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate (CID 11250955) is [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate.

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

The canonical SMILES for [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate is COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OC(=O)Cc3ccccc3CN=[N+]=[N-])[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

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

The InChIKey is HIIXNIHOTHZUJL-WIRAJARKSA-N. The full InChI is InChI=1S/C37H32N4O9/c1-45-25-15-17-26(18-16-25)47-37-31(41-34(43)27-13-7-8-14-28(27)35(41)44)33(49-30(42)19-23-11-5-6-12-24(23)20-39-40-38)32-29(48-37)21-46-36(50-32)22-9-3-2-4-10-22/h2-18,29,31-33,36-37H,19-21H2,1H3/t29-,31-,32-,33-,36-,37-/m1/s1.

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

[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate has a molecular weight of 676.68 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-[2-(azidomethyl)phenyl]acetate is sourced from PubChem (CID 11250955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).