(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C33H43N3O9 — CID 90168246

About (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 90168246) has the molecular formula C33H43N3O9 and a molecular weight of 625.72 g/mol. Its IUPAC name is (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 90168246
• Molecular Formula: C33H43N3O9
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.30
• IUPAC Name: (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: CC1C(O[C@@H]2OC3COC(c4ccccc4)O[C@H]3C(O)[C@@H]2C)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1OCCCCCN=[N+]=[N-]
• InChI: InChI=1S/C33H43N3O9/c1-20-26(37)28-24(18-39-32(44-28)22-12-6-3-7-13-22)42-31(20)43-27-21(2)30(38-17-11-5-10-16-35-36-34)41-25-19-40-33(45-29(25)27)23-14-8-4-9-15-23/h3-4,6-9,12-15,20-21,24-33,37H,5,10-11,16-19H2,1-2H3/t20-,21?,24?,25?,26?,27?,28+,29+,30+,31-,32?,33?/m0/s1
• InChIKey: JOMLSSGANSJCRH-PKRDGNMISA-N
• XLogP: 5.18
• TPSA: 142.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 90168246) is (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

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

The canonical SMILES for (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1C(O[C@@H]2OC3COC(c4ccccc4)O[C@H]3C(O)[C@@H]2C)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1OCCCCCN=[N+]=[N-].

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

The InChIKey is JOMLSSGANSJCRH-PKRDGNMISA-N. The full InChI is InChI=1S/C33H43N3O9/c1-20-26(37)28-24(18-39-32(44-28)22-12-6-3-7-13-22)42-31(20)43-27-21(2)30(38-17-11-5-10-16-35-36-34)41-25-19-40-33(45-29(25)27)23-14-8-4-9-15-23/h3-4,6-9,12-15,20-21,24-33,37H,5,10-11,16-19H2,1-2H3/t20-,21?,24?,25?,26?,27?,28+,29+,30+,31-,32?,33?/m0/s1.

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

(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 625.72 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 90168246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).