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

C25H30N2O11 — CID 124760776

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

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate (PubChem CID 124760776) has the molecular formula C25H30N2O11 and a molecular weight of 534.52 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 124760776
• Molecular Formula: C25H30N2O11
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.18
• IUPAC Name: [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](OCCCN2C(=O)c3ccccc3C2=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H30N2O11/c1-13(28)26-20-22(37-16(4)31)21(36-15(3)30)19(12-35-14(2)29)38-25(20)34-11-7-10-27-23(32)17-8-5-6-9-18(17)24(27)33/h5-6,8-9,19-22,25H,7,10-12H2,1-4H3,(H,26,28)/t19-,20+,21+,22-,25-/m1/s1
• InChIKey: PDFQCUBNZAOFCU-OAKYZLIPSA-N
• XLogP: 0.35
• TPSA: 163.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate (CID 124760776) is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OCCCN2C(=O)c3ccccc3C2=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is PDFQCUBNZAOFCU-OAKYZLIPSA-N. The full InChI is InChI=1S/C25H30N2O11/c1-13(28)26-20-22(37-16(4)31)21(36-15(3)30)19(12-35-14(2)29)38-25(20)34-11-7-10-27-23(32)17-8-5-6-9-18(17)24(27)33/h5-6,8-9,19-22,25H,7,10-12H2,1-4H3,(H,26,28)/t19-,20+,21+,22-,25-/m1/s1.

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

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 534.52 g/mol, XLogP of 0.35, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124760776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).