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

C29H28N2O7 — CID 4244634

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

6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4244634) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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: 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4244634
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C29H28N2O7/c1-3-38-21-11-7-10-18(24(21)32)23-16-12-13-17-22(27(35)31(37)25(17)33)19(16)14-20-26(34)30(28(36)29(20,23)2)15-8-5-4-6-9-15/h4-12,17,19-20,22-23,32,37H,3,13-14H2,1-2H3
• InChIKey: PJTKMAXOZGSGFT-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4244634) is 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 PJTKMAXOZGSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-3-38-21-11-7-10-18(24(21)32)23-16-12-13-17-22(27(35)31(37)25(17)33)19(16)14-20-26(34)30(28(36)29(20,23)2)15-8-5-4-6-9-15/h4-12,17,19-20,22-23,32,37H,3,13-14H2,1-2H3.

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

6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 516.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-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 4244634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).