(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate

C22H29NO15 — CID 162774406

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate (PubChem CID 162774406) has the molecular formula C22H29NO15 and a molecular weight of 547.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate
• PubChem CID: 162774406
• Molecular Formula: C22H29NO15
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCOCC(=O)ON2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H29NO15/c1-11(24)33-9-15-19(34-12(2)25)20(35-13(3)26)21(36-14(4)27)22(37-15)32-8-7-31-10-18(30)38-23-16(28)5-6-17(23)29/h15,19-22H,5-10H2,1-4H3/t15-,19-,20+,21-,22-/m1/s1
• InChIKey: UCNGWLRGZDMUGO-TVONUNMFSA-N
• XLogP: -1.29
• TPSA: 196.57 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate (CID 162774406) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate is CC(=O)OC[C@H]1O[C@@H](OCCOCC(=O)ON2C(=O)CCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is UCNGWLRGZDMUGO-TVONUNMFSA-N. The full InChI is InChI=1S/C22H29NO15/c1-11(24)33-9-15-19(34-12(2)25)20(35-13(3)26)21(36-14(4)27)22(37-15)32-8-7-31-10-18(30)38-23-16(28)5-6-17(23)29/h15,19-22H,5-10H2,1-4H3/t15-,19-,20+,21-,22-/m1/s1.

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

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate has a molecular weight of 547.47 g/mol, XLogP of -1.29, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate is sourced from PubChem (CID 162774406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).