(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H24BrNO7 — CID 6663288

About (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663288) has the molecular formula C33H24BrNO7 and a molecular weight of 626.46 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663288
• Molecular Formula: C33H24BrNO7
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.07
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](C5=COc6ccc(O)cc6C5)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1
• InChI: InChI=1S/C33H24BrNO7/c1-15(36)16-2-4-19(5-3-16)35-32(40)22-8-7-21-23(29(22)33(35)41)12-24-30(26(38)13-25(34)31(24)39)28(21)18-10-17-11-20(37)6-9-27(17)42-14-18/h2-7,9,11,13-14,22-23,28-29,37H,8,10,12H2,1H3/t22-,23+,28-,29-/m0/s1
• InChIKey: CUDYPZXLJXJKJS-MSQQPOPZSA-N
• XLogP: 4.91
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663288) is (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](C5=COc6ccc(O)cc6C5)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is CUDYPZXLJXJKJS-MSQQPOPZSA-N. The full InChI is InChI=1S/C33H24BrNO7/c1-15(36)16-2-4-19(5-3-16)35-32(40)22-8-7-21-23(29(22)33(35)41)12-24-30(26(38)13-25(34)31(24)39)28(21)18-10-17-11-20(37)6-9-27(17)42-14-18/h2-7,9,11,13-14,22-23,28-29,37H,8,10,12H2,1H3/t22-,23+,28-,29-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 626.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).