[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate

C22H23NO11 — CID 54408560

About [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate

[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate (PubChem CID 54408560) has the molecular formula C22H23NO11 and a molecular weight of 477.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
• PubChem CID: 54408560
• Molecular Formula: C22H23NO11
• Molecular Weight: 477.42 g/mol
• Exact Mass: 477.13
• IUPAC Name: [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
• SMILES: CC(=O)OC1O[C@H](CN2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H23NO11/c1-10(24)30-17-16(9-23-20(28)14-7-5-6-8-15(14)21(23)29)34-22(33-13(4)27)19(32-12(3)26)18(17)31-11(2)25/h5-8,16-19,22H,9H2,1-4H3/t16-,17+,18+,19-,22?/m1/s1
• InChIKey: VSMGDPRJOBMUPW-AZTWQAFASA-N
• XLogP: 0.37
• TPSA: 151.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate (CID 54408560) is [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate is CC(=O)OC1O[C@H](CN2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate?

The InChIKey is VSMGDPRJOBMUPW-AZTWQAFASA-N. The full InChI is InChI=1S/C22H23NO11/c1-10(24)30-17-16(9-23-20(28)14-7-5-6-8-15(14)21(23)29)34-22(33-13(4)27)19(32-12(3)26)18(17)31-11(2)25/h5-8,16-19,22H,9H2,1-4H3/t16-,17+,18+,19-,22?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate?

[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate has a molecular weight of 477.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate is sourced from PubChem (CID 54408560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).