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

C30H26N2O6 — CID 6660178

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-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)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6660178) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6660178
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)NC(=O)[C@@H]31)[C@@H]2C1=COc2ccc(O)cc2C1
• InChI: InChI=1S/C30H26N2O6/c1-30-22(28(36)32(29(30)37)17-5-3-2-4-6-17)13-21-19(8-9-20-24(21)27(35)31-26(20)34)25(30)16-11-15-12-18(33)7-10-23(15)38-14-16/h2-8,10,12,14,20-22,24-25,33H,9,11,13H2,1H3,(H,31,34,35)/t20-,21+,22-,24-,25-,30+/m0/s1
• InChIKey: ANQKDEHLIYEXRB-AOBGNSCDSA-N
• XLogP: 3.26
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6660178) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)NC(=O)[C@@H]31)[C@@H]2C1=COc2ccc(O)cc2C1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 ANQKDEHLIYEXRB-AOBGNSCDSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-30-22(28(36)32(29(30)37)17-5-3-2-4-6-17)13-21-19(8-9-20-24(21)27(35)31-26(20)34)25(30)16-11-15-12-18(33)7-10-23(15)38-14-16/h2-8,10,12,14,20-22,24-25,33H,9,11,13H2,1H3,(H,31,34,35)/t20-,21+,22-,24-,25-,30+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-8-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)-6-(6-hydroxy-4H-chromen-3-yl)-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 510.55 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(6-hydroxy-4H-chromen-3-yl)-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 6660178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).