[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C35H36N3O8+ — CID 132532452

About [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 132532452) has the molecular formula C35H36N3O8+ and a molecular weight of 626.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• PubChem CID: 132532452
• Molecular Formula: C35H36N3O8+
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.25
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](OCc2ccc(Cn3cc[n+](C)c3)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C35H36N3O8/c1-23(39)45-32-30(38-33(41)27-10-6-7-11-28(27)34(38)42)35(46-29(31(32)40)21-43-19-25-8-4-3-5-9-25)44-20-26-14-12-24(13-15-26)18-37-17-16-36(2)22-37/h3-17,22,29-32,35,40H,18-21H2,1-2H3/q+1/t29-,30-,31-,32-,35-/m1/s1
• InChIKey: MOEHXSCZKJIWER-PVEIOGNQSA-N
• XLogP: 2.78
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 132532452) is [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](COCc2ccccc2)O[C@@H](OCc2ccc(Cn3cc[n+](C)c3)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The InChIKey is MOEHXSCZKJIWER-PVEIOGNQSA-N. The full InChI is InChI=1S/C35H36N3O8/c1-23(39)45-32-30(38-33(41)27-10-6-7-11-28(27)34(38)42)35(46-29(31(32)40)21-43-19-25-8-4-3-5-9-25)44-20-26-14-12-24(13-15-26)18-37-17-16-36(2)22-37/h3-17,22,29-32,35,40H,18-21H2,1-2H3/q+1/t29-,30-,31-,32-,35-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 626.69 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methoxy]-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 132532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).