methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate

C22H28N6O9 — CID 123589345

About methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate

methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (PubChem CID 123589345) has the molecular formula C22H28N6O9 and a molecular weight of 520.50 g/mol. Its IUPAC name is methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
• PubChem CID: 123589345
• Molecular Formula: C22H28N6O9
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.19
• IUPAC Name: methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
• SMILES: CC[C@H]1OC(N=[N+]=[N-])[C@H](O)C1OC1OC2COC(c3ccccc3)O[C@H]2[C@H](OCC(=O)OC)C1N=[N+]=[N-]
• InChI: InChI=1S/C22H28N6O9/c1-3-12-17(16(30)20(34-12)26-28-24)36-22-15(25-27-23)19(32-10-14(29)31-2)18-13(35-22)9-33-21(37-18)11-7-5-4-6-8-11/h4-8,12-13,15-22,30H,3,9-10H2,1-2H3/t12-,13?,15?,16-,17?,18-,19-,20?,21?,22?/m1/s1
• InChIKey: ZUACBEFILAPMKN-GDCKFMQDSA-N
• XLogP: 2.25
• TPSA: 199.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?

The IUPAC name of methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (CID 123589345) is methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is CC[C@H]1OC(N=[N+]=[N-])[C@H](O)C1OC1OC2COC(c3ccccc3)O[C@H]2[C@H](OCC(=O)OC)C1N=[N+]=[N-].

What is the InChIKey of methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?

The InChIKey is ZUACBEFILAPMKN-GDCKFMQDSA-N. The full InChI is InChI=1S/C22H28N6O9/c1-3-12-17(16(30)20(34-12)26-28-24)36-22-15(25-27-23)19(32-10-14(29)31-2)18-13(35-22)9-33-21(37-18)11-7-5-4-6-8-11/h4-8,12-13,15-22,30H,3,9-10H2,1-2H3/t12-,13?,15?,16-,17?,18-,19-,20?,21?,22?/m1/s1.

What are the key properties of methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?

methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate has a molecular weight of 520.50 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is sourced from PubChem (CID 123589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).