(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H27Cl2F5N2O6 — CID 6645353

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645353) has the molecular formula C41H27Cl2F5N2O6 and a molecular weight of 809.57 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6645353
• Molecular Formula: C41H27Cl2F5N2O6
• Molecular Weight: 809.57 g/mol
• Exact Mass: 808.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)cc(C)c1O
• InChI: InChI=1S/C41H27Cl2F5N2O6/c1-17-14-21(15-18(2)34(17)51)27-23-12-13-24-26(37(54)49(36(24)53)22-10-8-20(9-11-22)35(52)19-6-4-3-5-7-19)25(23)16-40(42)38(55)50(39(56)41(27,40)43)33-31(47)29(45)28(44)30(46)32(33)48/h3-12,14-15,24-27,51H,13,16H2,1-2H3/t24-,25+,26-,27-,40+,41-/m0/s1
• InChIKey: YOHWNVKDSUHIJI-MLGODJLMSA-N
• XLogP: 7.70
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.57
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645353) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)cc(C)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YOHWNVKDSUHIJI-MLGODJLMSA-N. The full InChI is InChI=1S/C41H27Cl2F5N2O6/c1-17-14-21(15-18(2)34(17)51)27-23-12-13-24-26(37(54)49(36(24)53)22-10-8-20(9-11-22)35(52)19-6-4-3-5-7-19)25(23)16-40(42)38(55)50(39(56)41(27,40)43)33-31(47)29(45)28(44)30(46)32(33)48/h3-12,14-15,24-27,51H,13,16H2,1-2H3/t24-,25+,26-,27-,40+,41-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 809.57 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6645353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).