5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane

C24H22O15 — CID 145318532

About 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane

5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane (PubChem CID 145318532) has the molecular formula C24H22O15 and a molecular weight of 550.43 g/mol. Its IUPAC name is 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane
• PubChem CID: 145318532
• Molecular Formula: C24H22O15
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.10
• IUPAC Name: 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane
• SMILES: CC.O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)O)o3)o2)o1
• InChI: InChI=1S/C22H16O15.C2H6/c23-17(24)11-1-3-13(35-11)19(27)31-7-9-33-21(29)15-5-6-16(37-15)22(30)34-10-8-32-20(28)14-4-2-12(36-14)18(25)26;1-2/h1-6H,7-10H2,(H,23,24)(H,25,26);1-2H3
• InChIKey: AADKCQJERXBIQJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 219.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane?

The IUPAC name of 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane (CID 145318532) is 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane.

What is the SMILES notation for 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane?

The canonical SMILES for 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane is CC.O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)O)o3)o2)o1.

What is the InChIKey of 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane?

The InChIKey is AADKCQJERXBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O15.C2H6/c23-17(24)11-1-3-13(35-11)19(27)31-7-9-33-21(29)15-5-6-16(37-15)22(30)34-10-8-32-20(28)14-4-2-12(36-14)18(25)26;1-2/h1-6H,7-10H2,(H,23,24)(H,25,26);1-2H3.

What are the key properties of 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane?

5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane has a molecular weight of 550.43 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane is sourced from PubChem (CID 145318532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).