4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

C34H32N2O8 — CID 3602149

About 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 3602149) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 3602149
• Molecular Formula: C34H32N2O8
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.22
• IUPAC Name: 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCCC(=O)O)C(=O)C31)C2C1=COc2ccc(O)cc2C1
• InChI: InChI=1S/C34H32N2O8/c1-34-25(31(41)36(33(34)43)20-6-3-2-4-7-20)16-24-22(29(34)19-14-18-15-21(37)9-12-26(18)44-17-19)10-11-23-28(24)32(42)35(30(23)40)13-5-8-27(38)39/h2-4,6-7,9-10,12,15,17,23-25,28-29,37H,5,8,11,13-14,16H2,1H3,(H,38,39)
• InChIKey: GYHHTDGCUCLLQY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 3602149) is 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCCC(=O)O)C(=O)C31)C2C1=COc2ccc(O)cc2C1.

What is the InChIKey of 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is GYHHTDGCUCLLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O8/c1-34-25(31(41)36(33(34)43)20-6-3-2-4-7-20)16-24-22(29(34)19-14-18-15-21(37)9-12-26(18)44-17-19)10-11-23-28(24)32(42)35(30(23)40)13-5-8-27(38)39/h2-4,6-7,9-10,12,15,17,23-25,28-29,37H,5,8,11,13-14,16H2,1H3,(H,38,39).

What are the key properties of 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 596.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 3602149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).