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

C40H24Cl3F5N2O7 — CID 6646113

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6646113) has the molecular formula C40H24Cl3F5N2O7 and a molecular weight of 845.99 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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: 6646113
• Molecular Formula: C40H24Cl3F5N2O7
• Molecular Weight: 845.99 g/mol
• Exact Mass: 844.06
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([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(Cl)c1O
• InChI: InChI=1S/C40H24Cl3F5N2O7/c1-57-24-14-18(13-23(41)34(24)52)26-20-11-12-21-25(36(54)49(35(21)53)19-9-7-17(8-10-19)33(51)16-5-3-2-4-6-16)22(20)15-39(42)37(55)50(38(56)40(26,39)43)32-30(47)28(45)27(44)29(46)31(32)48/h2-11,13-14,21-22,25-26,52H,12,15H2,1H3/t21-,22+,25-,26-,39+,40-/m0/s1
• InChIKey: MDTMVOBYOKREHX-VFNTWXEVSA-N
• XLogP: 7.75
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.99
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646113) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([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(Cl)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 MDTMVOBYOKREHX-VFNTWXEVSA-N. The full InChI is InChI=1S/C40H24Cl3F5N2O7/c1-57-24-14-18(13-23(41)34(24)52)26-20-11-12-21-25(36(54)49(35(21)53)19-9-7-17(8-10-19)33(51)16-5-3-2-4-6-16)22(20)15-39(42)37(55)50(38(56)40(26,39)43)32-30(47)28(45)27(44)29(46)31(32)48/h2-11,13-14,21-22,25-26,52H,12,15H2,1H3/t21-,22+,25-,26-,39+,40-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 845.99 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6646113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).