(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H24BrNO6 — CID 6661905

About (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661905) has the molecular formula C30H24BrNO6 and a molecular weight of 574.43 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661905
• Molecular Formula: C30H24BrNO6
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.08
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C30H24BrNO6/c1-2-38-23-10-6-9-17(28(23)35)24-16-11-12-18-25(30(37)32(29(18)36)15-7-4-3-5-8-15)19(16)13-20-26(24)22(33)14-21(31)27(20)34/h3-11,14,18-19,24-25,35H,2,12-13H2,1H3/t18-,19+,24+,25-/m0/s1
• InChIKey: JUVNQENICLBHQM-MKTUGGFXSA-N
• XLogP: 4.76
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661905) is (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-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)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is JUVNQENICLBHQM-MKTUGGFXSA-N. The full InChI is InChI=1S/C30H24BrNO6/c1-2-38-23-10-6-9-17(28(23)35)24-16-11-12-18-25(30(37)32(29(18)36)15-7-4-3-5-8-15)19(16)13-20-26(24)22(33)14-21(31)27(20)34/h3-11,14,18-19,24-25,35H,2,12-13H2,1H3/t18-,19+,24+,25-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 574.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).