2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

C56H51N5O13 — CID 66560584

About 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 66560584) has the molecular formula C56H51N5O13 and a molecular weight of 1002.05 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
• PubChem CID: 66560584
• Molecular Formula: C56H51N5O13
• Molecular Weight: 1002.05 g/mol
• Exact Mass: 1001.35
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc(OC[C@H]2O[C@@H](N=[N+]=[N-])[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C56H51N5O13/c1-67-37-25-27-38(28-26-37)69-33-44-48(50(71-31-36-19-9-4-10-20-36)45(51(72-44)58-59-57)60-52(63)39-21-11-12-22-40(39)53(60)64)74-56-46(61-54(65)41-23-13-14-24-42(41)55(61)66)49(70-30-35-17-7-3-8-18-35)47(62)43(73-56)32-68-29-34-15-5-2-6-16-34/h2-28,43-51,56,62H,29-33H2,1H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,56+/m1/s1
• InChIKey: PXKSKXKTQZRBMI-DBGPAIMHSA-N
• XLogP: 7.30
• TPSA: 217.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.05
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (CID 66560584) is 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is COc1ccc(OC[C@H]2O[C@@H](N=[N+]=[N-])[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?

The InChIKey is PXKSKXKTQZRBMI-DBGPAIMHSA-N. The full InChI is InChI=1S/C56H51N5O13/c1-67-37-25-27-38(28-26-37)69-33-44-48(50(71-31-36-19-9-4-10-20-36)45(51(72-44)58-59-57)60-52(63)39-21-11-12-22-40(39)53(60)64)74-56-46(61-54(65)41-23-13-14-24-42(41)55(61)66)49(70-30-35-17-7-3-8-18-35)47(62)43(73-56)32-68-29-34-15-5-2-6-16-34/h2-28,43-51,56,62H,29-33H2,1H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,56+/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?

2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 1002.05 g/mol, XLogP of 7.30, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 66560584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).