(3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H24ClNO6 — CID 6664048

About (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664048) has the molecular formula C31H24ClNO6 and a molecular weight of 541.99 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664048
• Molecular Formula: C31H24ClNO6
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.13
• IUPAC Name: (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-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](c5ccc(O)cc5Cl)C5=C(C[C@H]43)C(=O)C(C)=CC5=O)C2=O)cc1
• InChI: InChI=1S/C31H24ClNO6/c1-14-11-25(36)28-23(29(14)37)13-22-19(26(28)20-8-7-18(35)12-24(20)32)9-10-21-27(22)31(39)33(30(21)38)17-5-3-16(4-6-17)15(2)34/h3-9,11-12,21-22,26-27,35H,10,13H2,1-2H3/t21-,22+,26+,27-/m0/s1
• InChIKey: LYOZHAZSCXACQC-BKNUMKMGSA-N
• XLogP: 4.88
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	4.88
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': '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,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664048) is (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-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](c5ccc(O)cc5Cl)C5=C(C[C@H]43)C(=O)C(C)=CC5=O)C2=O)cc1.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is LYOZHAZSCXACQC-BKNUMKMGSA-N. The full InChI is InChI=1S/C31H24ClNO6/c1-14-11-25(36)28-23(29(14)37)13-22-19(26(28)20-8-7-18(35)12-24(20)32)9-10-21-27(22)31(39)33(30(21)38)17-5-3-16(4-6-17)15(2)34/h3-9,11-12,21-22,26-27,35H,10,13H2,1-2H3/t21-,22+,26+,27-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 541.99 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).