[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C26H31N3O8 — CID 126686286

About [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 126686286) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• PubChem CID: 126686286
• Molecular Formula: C26H31N3O8
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• SMILES: COc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](OCCCN=[N+]=[N-])O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
• InChI: InChI=1S/C26H31N3O8/c1-17(30)35-24-23(33-15-18-9-11-20(31-2)12-10-18)22-21(36-26(24)32-14-6-13-28-29-27)16-34-25(37-22)19-7-4-3-5-8-19/h3-5,7-12,21-26H,6,13-16H2,1-2H3/t21-,22-,23+,24+,25?,26+/m1/s1
• InChIKey: DGFRLBRMQPRZNE-KIWPLCOFSA-N
• XLogP: 4.07
• TPSA: 130.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The IUPAC name of [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 126686286) is [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

What is the SMILES notation for [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The canonical SMILES for [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is COc1ccc(CO[C@@H]2[C@H](OC(C)=O)[C@@H](OCCCN=[N+]=[N-])O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.

What is the InChIKey of [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The InChIKey is DGFRLBRMQPRZNE-KIWPLCOFSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-17(30)35-24-23(33-15-18-9-11-20(31-2)12-10-18)22-21(36-26(24)32-14-6-13-28-29-27)16-34-25(37-22)19-7-4-3-5-8-19/h3-5,7-12,21-26H,6,13-16H2,1-2H3/t21-,22-,23+,24+,25?,26+/m1/s1.

What are the key properties of [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 513.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 126686286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).