(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H21Cl2NO5 — CID 6663584

About (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663584) has the molecular formula C29H21Cl2NO5 and a molecular weight of 534.40 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663584
• Molecular Formula: C29H21Cl2NO5
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.08
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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(Cl)cc5)C(=O)[C@@H]43)[C@@H]2c2cc(Cl)ccc2O)C1=O
• InChI: InChI=1S/C29H21Cl2NO5/c1-13-10-23(34)26-21(27(13)35)12-19-17(24(26)20-11-15(31)4-9-22(20)33)7-8-18-25(19)29(37)32(28(18)36)16-5-2-14(30)3-6-16/h2-7,9-11,18-19,24-25,33H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1
• InChIKey: ZOTRXSXSMGJEGG-MKTUGGFXSA-N
• XLogP: 5.33
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.33
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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663584) is (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-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(Cl)cc5)C(=O)[C@@H]43)[C@@H]2c2cc(Cl)ccc2O)C1=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ZOTRXSXSMGJEGG-MKTUGGFXSA-N. The full InChI is InChI=1S/C29H21Cl2NO5/c1-13-10-23(34)26-21(27(13)35)12-19-17(24(26)20-11-15(31)4-9-22(20)33)7-8-18-25(19)29(37)32(28(18)36)16-5-2-14(30)3-6-16/h2-7,9-11,18-19,24-25,33H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 534.40 g/mol, XLogP of 5.33, 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)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).