(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C33H34N6O8 — CID 11456460

About (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 11456460) has the molecular formula C33H34N6O8 and a molecular weight of 642.67 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 11456460
• Molecular Formula: C33H34N6O8
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.24
• IUPAC Name: (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: [N-]=[N+]=N[C@@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C33H34N6O8/c34-38-36-25-29(40-16-20-10-4-1-5-11-20)28(23-19-43-32(25)44-23)47-33-26(37-39-35)30(41-17-21-12-6-2-7-13-21)27-24(45-33)18-42-31(46-27)22-14-8-3-9-15-22/h1-15,23-33H,16-19H2/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33+/m1/s1
• InChIKey: IARMNQLGGUWRNW-KQUIYJNJSA-N
• XLogP: 5.49
• TPSA: 171.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 11456460) is (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is [N-]=[N+]=N[C@@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.

What is the InChIKey of (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is IARMNQLGGUWRNW-KQUIYJNJSA-N. The full InChI is InChI=1S/C33H34N6O8/c34-38-36-25-29(40-16-20-10-4-1-5-11-20)28(23-19-43-32(25)44-23)47-33-26(37-39-35)30(41-17-21-12-6-2-7-13-21)27-24(45-33)18-42-31(46-27)22-14-8-3-9-15-22/h1-15,23-33H,16-19H2/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33+/m1/s1.

What are the key properties of (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 642.67 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11456460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).