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

C30H24ClNO5 — CID 6663887

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

(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663887) has the molecular formula C30H24ClNO5 and a molecular weight of 513.98 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-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-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663887
• Molecular Formula: C30H24ClNO5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.13
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
• InChI: InChI=1S/C30H24ClNO5/c1-14-6-7-17(12-23(14)31)32-29(36)20-9-8-19-21(26(20)30(32)37)13-22-27(24(34)10-15(2)28(22)35)25(19)16-4-3-5-18(33)11-16/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1
• InChIKey: RIZLEOYQDJAJIU-PJTSNVSCSA-N
• XLogP: 4.99
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-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-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663887) is (3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-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,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-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-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O.

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

The InChIKey is RIZLEOYQDJAJIU-PJTSNVSCSA-N. The full InChI is InChI=1S/C30H24ClNO5/c1-14-6-7-17(12-23(14)31)32-29(36)20-9-8-19-21(26(20)30(32)37)13-22-27(24(34)10-15(2)28(22)35)25(19)16-4-3-5-18(33)11-16/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 513.98 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).