2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H30N2O6 — CID 3682383

About 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3682383) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3682383
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3cccc(OC)c3O)C2C1=O
• InChI: InChI=1S/C30H30N2O6/c1-4-31-26(34)18-14-13-17-20(23(18)28(31)36)15-21-27(35)32(16-9-6-5-7-10-16)29(37)30(21,2)24(17)19-11-8-12-22(38-3)25(19)33/h5-13,18,20-21,23-24,33H,4,14-15H2,1-3H3
• InChIKey: FIJHGHNCKIKXAS-UHFFFAOYSA-N
• XLogP: 3.65
• 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	514.58
LogP ≤ 5	3.65
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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3682383) is 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3cccc(OC)c3O)C2C1=O.

What is the InChIKey of 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FIJHGHNCKIKXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-31-26(34)18-14-13-17-20(23(18)28(31)36)15-21-27(35)32(16-9-6-5-7-10-16)29(37)30(21,2)24(17)19-11-8-12-22(38-3)25(19)33/h5-13,18,20-21,23-24,33H,4,14-15H2,1-3H3.

What are the key properties of 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 514.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3682383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).