(4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H31N3O8 — CID 177341711

About (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 177341711) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 177341711
• Molecular Formula: C21H31N3O8
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.21
• IUPAC Name: (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CO[C@@H]1[C@H](OC)[C@@H](OCCOCCOCCN=[N+]=[N-])O[C@@H]2COC(c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C21H31N3O8/c1-25-18-17-16(14-30-20(32-17)15-6-4-3-5-7-15)31-21(19(18)26-2)29-13-12-28-11-10-27-9-8-23-24-22/h3-7,16-21H,8-14H2,1-2H3/t16-,17-,18+,19+,20?,21+/m1/s1
• InChIKey: PPLXVAKLQKFTIG-FLMUUJIESA-N
• XLogP: 2.22
• TPSA: 122.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	2.22
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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 177341711) is (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1[C@H](OC)[C@@H](OCCOCCOCCN=[N+]=[N-])O[C@@H]2COC(c3ccccc3)O[C@@H]12.

What is the InChIKey of (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is PPLXVAKLQKFTIG-FLMUUJIESA-N. The full InChI is InChI=1S/C21H31N3O8/c1-25-18-17-16(14-30-20(32-17)15-6-4-3-5-7-15)31-21(19(18)26-2)29-13-12-28-11-10-27-9-8-23-24-22/h3-7,16-21H,8-14H2,1-2H3/t16-,17-,18+,19+,20?,21+/m1/s1.

What are the key properties of (4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 453.49 g/mol, XLogP of 2.22, 13 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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 177341711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).