benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C39H38N4O9 — CID 10952629

About benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 10952629) has the molecular formula C39H38N4O9 and a molecular weight of 706.75 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• PubChem CID: 10952629
• Molecular Formula: C39H38N4O9
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.26
• IUPAC Name: benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• SMILES: C[C@@H](O[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H38N4O9/c1-23(50-38-33(42-43-40)34(44)35-31(51-38)22-48-37(52-35)25-14-6-3-7-15-25)32(36(45)47-20-24-12-4-2-5-13-24)41-39(46)49-21-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30/h2-19,23,30-35,37-38,44H,20-22H2,1H3,(H,41,46)/t23-,31-,32+,33-,34-,35+,37+,38+/m1/s1
• InChIKey: CYGSEFXLKDUYEW-DYHGGPTISA-N
• XLogP: 5.92
• TPSA: 170.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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 benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The IUPAC name of benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 10952629) is benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

What is the SMILES notation for benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The canonical SMILES for benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is C[C@@H](O[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The InChIKey is CYGSEFXLKDUYEW-DYHGGPTISA-N. The full InChI is InChI=1S/C39H38N4O9/c1-23(50-38-33(42-43-40)34(44)35-31(51-38)22-48-37(52-35)25-14-6-3-7-15-25)32(36(45)47-20-24-12-4-2-5-13-24)41-39(46)49-21-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30/h2-19,23,30-35,37-38,44H,20-22H2,1H3,(H,41,46)/t23-,31-,32+,33-,34-,35+,37+,38+/m1/s1.

What are the key properties of benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 706.75 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10952629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).