2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C18H26N2O8 — CID 89453005

About 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 89453005) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 89453005
• Molecular Formula: C18H26N2O8
• Molecular Weight: 398.41 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: O=C1C2CC3C(=O)N(CCOCCO)C(=O)C3CC2C(=O)N1CCOCCO
• InChI: InChI=1S/C18H26N2O8/c21-3-7-27-5-1-19-15(23)11-9-13-14(10-12(11)16(19)24)18(26)20(17(13)25)2-6-28-8-4-22/h11-14,21-22H,1-10H2
• InChIKey: JEEACCMPCOSEFN-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.41
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 89453005) is 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=C1C2CC3C(=O)N(CCOCCO)C(=O)C3CC2C(=O)N1CCOCCO.

What is the InChIKey of 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is JEEACCMPCOSEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O8/c21-3-7-27-5-1-19-15(23)11-9-13-14(10-12(11)16(19)24)18(26)20(17(13)25)2-6-28-8-4-22/h11-14,21-22H,1-10H2.

What are the key properties of 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 398.41 g/mol, XLogP of -2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2-(2-hydroxyethoxy)ethyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 89453005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).