[(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate

C60H59N3O11Si — CID 52918459

About [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate

[(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate (PubChem CID 52918459) has the molecular formula C60H59N3O11Si and a molecular weight of 1026.23 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate
• PubChem CID: 52918459
• Molecular Formula: C60H59N3O11Si
• Molecular Weight: 1026.23 g/mol
• Exact Mass: 1025.39
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]3OC[C@@H]2O3)[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OCc1ccc2ccccc2c1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H59N3O11Si/c1-60(2,3)75(46-29-15-7-16-30-46,47-31-17-8-18-32-47)69-39-49-51(66-37-41-33-34-42-23-19-20-28-45(42)35-41)53(72-56(64)43-24-11-5-12-25-43)50(62-63-61)58(70-49)74-52-48-38-68-59(71-48)55(73-57(65)44-26-13-6-14-27-44)54(52)67-36-40-21-9-4-10-22-40/h4-35,48-55,58-59H,36-39H2,1-3H3/t48-,49+,50+,51+,52+,53+,54-,55+,58+,59-/m0/s1
• InChIKey: PWTXBRFQACEDQN-QUDVHKCDSA-N
• XLogP: 9.88
• TPSA: 165.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.23
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate (CID 52918459) is [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]3OC[C@@H]2O3)[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OCc1ccc2ccccc2c1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate?

The InChIKey is PWTXBRFQACEDQN-QUDVHKCDSA-N. The full InChI is InChI=1S/C60H59N3O11Si/c1-60(2,3)75(46-29-15-7-16-30-46,47-31-17-8-18-32-47)69-39-49-51(66-37-41-33-34-42-23-19-20-28-45(42)35-41)53(72-56(64)43-24-11-5-12-25-43)50(62-63-61)58(70-49)74-52-48-38-68-59(71-48)55(73-57(65)44-26-13-6-14-27-44)54(52)67-36-40-21-9-4-10-22-40/h4-35,48-55,58-59H,36-39H2,1-3H3/t48-,49+,50+,51+,52+,53+,54-,55+,58+,59-/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate?

[(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate has a molecular weight of 1026.23 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-azido-2-[[(1S,2R,3S,4R,5S)-4-benzoyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-4-yl] benzoate is sourced from PubChem (CID 52918459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).