[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate

C31H39N3O8 — CID 56626157

About [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate

[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate (PubChem CID 56626157) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
• PubChem CID: 56626157
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
• SMILES: CCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O)N=[N+]=[N-]
• InChI: InChI=1S/C31H39N3O8/c1-2-3-4-5-6-13-18-24(40-29(37)21-14-9-7-10-15-21)23(33-34-32)19-38-31-27(36)26(35)28-25(41-31)20-39-30(42-28)22-16-11-8-12-17-22/h7-18,23-28,30-31,35-36H,2-6,19-20H2,1H3/t23-,24+,25+,26+,27+,28-,30?,31-/m0/s1
• InChIKey: PPNRCOYGPXZUPP-OOOYZOCCSA-N
• XLogP: 4.99
• TPSA: 152.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate?

The IUPAC name of [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate (CID 56626157) is [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate.

What is the SMILES notation for [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate?

The canonical SMILES for [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate is CCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O)N=[N+]=[N-].

What is the InChIKey of [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate?

The InChIKey is PPNRCOYGPXZUPP-OOOYZOCCSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-2-3-4-5-6-13-18-24(40-29(37)21-14-9-7-10-15-21)23(33-34-32)19-38-31-27(36)26(35)28-25(41-31)20-39-30(42-28)22-16-11-8-12-17-22/h7-18,23-28,30-31,35-36H,2-6,19-20H2,1H3/t23-,24+,25+,26+,27+,28-,30?,31-/m0/s1.

What are the key properties of [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate?

[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate has a molecular weight of 581.67 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate is sourced from PubChem (CID 56626157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).