[(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

C51H49N3O10 — CID 42613953

About [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 42613953) has the molecular formula C51H49N3O10 and a molecular weight of 863.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
• PubChem CID: 42613953
• Molecular Formula: C51H49N3O10
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.34
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
• SMILES: [N-]=[N+]=N[C@H]1[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3OC[C@@H]2O3)O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C51H49N3O10/c52-54-53-43-46(57-28-34-15-5-1-6-16-34)44(56-31-37-25-26-38-21-13-14-24-40(38)27-37)41(32-60-49(55)39-22-11-4-12-23-39)62-50(43)64-45-42-33-61-51(63-42)48(59-30-36-19-9-3-10-20-36)47(45)58-29-35-17-7-2-8-18-35/h1-27,41-48,50-51H,28-33H2/t41-,42+,43-,44-,45+,46-,47-,48-,50-,51-/m1/s1
• InChIKey: AFRMHHVLFIIOPI-QLHKGQLMSA-N
• XLogP: 8.88
• TPSA: 148.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 42613953) is [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is [N-]=[N+]=N[C@H]1[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3OC[C@@H]2O3)O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The InChIKey is AFRMHHVLFIIOPI-QLHKGQLMSA-N. The full InChI is InChI=1S/C51H49N3O10/c52-54-53-43-46(57-28-34-15-5-1-6-16-34)44(56-31-37-25-26-38-21-13-14-24-40(38)27-37)41(32-60-49(55)39-22-11-4-12-23-39)62-50(43)64-45-42-33-61-51(63-42)48(59-30-36-19-9-3-10-20-36)47(45)58-29-35-17-7-2-8-18-35/h1-27,41-48,50-51H,28-33H2/t41-,42+,43-,44-,45+,46-,47-,48-,50-,51-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 863.96 g/mol, XLogP of 8.88, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 42613953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).