(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H31N3O7 — CID 6654125

About (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654125) has the molecular formula C36H31N3O7 and a molecular weight of 617.66 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654125
• Molecular Formula: C36H31N3O7
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(O)C(=O)[C@@H]54)[C@H](C4=COc5ccc(O)cc5C4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C36H31N3O7/c1-19-7-9-23(10-8-19)37-38-33(42)28-17-27-25(12-13-26-30(27)34(43)39(45)32(26)41)31(36(28,35(38)44)22-5-3-2-4-6-22)21-15-20-16-24(40)11-14-29(20)46-18-21/h2-12,14,16,18,26-28,30-31,37,40,45H,13,15,17H2,1H3/t26-,27+,28-,30-,31-,36+/m0/s1
• InChIKey: WZYLKMIPLPVMKF-OJSJXRNFSA-N
• XLogP: 4.43
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654125) is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(O)C(=O)[C@@H]54)[C@H](C4=COc5ccc(O)cc5C4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WZYLKMIPLPVMKF-OJSJXRNFSA-N. The full InChI is InChI=1S/C36H31N3O7/c1-19-7-9-23(10-8-19)37-38-33(42)28-17-27-25(12-13-26-30(27)34(43)39(45)32(26)41)31(36(28,35(38)44)22-5-3-2-4-6-22)21-15-20-16-24(40)11-14-29(20)46-18-21/h2-12,14,16,18,26-28,30-31,37,40,45H,13,15,17H2,1H3/t26-,27+,28-,30-,31-,36+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 617.66 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).