2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H38N2O6 — CID 4088949

About 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4088949) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4088949
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(C(C)(C)C)C(=O)C4C3c3ccccc3OCCO)C2C1=O
• InChI: InChI=1S/C30H38N2O6/c1-29(2,3)31-25(34)18-12-11-16-19(23(18)27(31)36)15-20-24(28(37)32(26(20)35)30(4,5)6)22(16)17-9-7-8-10-21(17)38-14-13-33/h7-11,18-20,22-24,33H,12-15H2,1-6H3
• InChIKey: CEPMGUSPRJESLF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4088949) is 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(C(C)(C)C)C(=O)C4C3c3ccccc3OCCO)C2C1=O.

What is the InChIKey of 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CEPMGUSPRJESLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-29(2,3)31-25(34)18-12-11-16-19(23(18)27(31)36)15-20-24(28(37)32(26(20)35)30(4,5)6)22(16)17-9-7-8-10-21(17)38-14-13-33/h7-11,18-20,22-24,33H,12-15H2,1-6H3.

What are the key properties of 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 522.64 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-ditert-butyl-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4088949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).