(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H26ClNO6 — CID 6665817

About (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665817) has the molecular formula C31H26ClNO6 and a molecular weight of 544.00 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665817
• Molecular Formula: C31H26ClNO6
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.14
• IUPAC Name: (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O
• InChI: InChI=1S/C31H26ClNO6/c1-15-10-23(34)21-13-20-18(25(27(21)28(15)35)17-11-22(32)29(36)24(12-17)39-2)8-9-19-26(20)31(38)33(30(19)37)14-16-6-4-3-5-7-16/h3-8,10-12,19-20,25-26,36H,9,13-14H2,1-2H3/t19-,20+,25-,26-/m0/s1
• InChIKey: WJKJJIUMYVXQEX-RXJAJXMTSA-N
• XLogP: 4.68
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	4.68
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,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665817) is (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-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-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is WJKJJIUMYVXQEX-RXJAJXMTSA-N. The full InChI is InChI=1S/C31H26ClNO6/c1-15-10-23(34)21-13-20-18(25(27(21)28(15)35)17-11-22(32)29(36)24(12-17)39-2)8-9-19-26(20)31(38)33(30(19)37)14-16-6-4-3-5-7-16/h3-8,10-12,19-20,25-26,36H,9,13-14H2,1-2H3/t19-,20+,25-,26-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 544.00 g/mol, XLogP of 4.68, 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)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).