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

C20H28N2O11 — CID 27059077

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

[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 27059077) has the molecular formula C20H28N2O11 and a molecular weight of 472.45 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 27059077
• Molecular Formula: C20H28N2O11
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.17
• IUPAC Name: [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OCCN2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H28N2O11/c1-10(23)21-17-19(32-13(4)26)18(31-12(3)25)14(9-30-11(2)24)33-20(17)29-8-7-22-15(27)5-6-16(22)28/h14,17-20H,5-9H2,1-4H3,(H,21,23)/t14-,17-,18+,19+,20-/m0/s1
• InChIKey: UNAXCZGMNOTVFY-YLLORCDKSA-N
• XLogP: -1.19
• TPSA: 163.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	-1.19
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate (CID 27059077) is [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OCCN2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is UNAXCZGMNOTVFY-YLLORCDKSA-N. The full InChI is InChI=1S/C20H28N2O11/c1-10(23)21-17-19(32-13(4)26)18(31-12(3)25)14(9-30-11(2)24)33-20(17)29-8-7-22-15(27)5-6-16(22)28/h14,17-20H,5-9H2,1-4H3,(H,21,23)/t14-,17-,18+,19+,20-/m0/s1.

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

[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 472.45 g/mol, XLogP of -1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 27059077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).