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

C34H22BrCl2F5N2O6 — CID 6643511

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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 6643511) has the molecular formula C34H22BrCl2F5N2O6 and a molecular weight of 800.36 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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: 6643511
• Molecular Formula: C34H22BrCl2F5N2O6
• Molecular Weight: 800.36 g/mol
• Exact Mass: 798.00
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)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)c1O
• InChI: InChI=1S/C34H22BrCl2F5N2O6/c1-50-19-10-14(35)9-17(28(19)45)21-15-7-8-16-20(30(47)43(29(16)46)12-13-5-3-2-4-6-13)18(15)11-33(36)31(48)44(32(49)34(21,33)37)27-25(41)23(39)22(38)24(40)26(27)42/h2-7,9-10,16,18,20-21,45H,8,11-12H2,1H3/t16-,18+,20-,21+,33+,34-/m0/s1
• InChIKey: HULLYEXQFLJHCZ-RSHQPRONSA-N
• XLogP: 6.62
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.36
LogP ≤ 5	6.62
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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6643511) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)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)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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 HULLYEXQFLJHCZ-RSHQPRONSA-N. The full InChI is InChI=1S/C34H22BrCl2F5N2O6/c1-50-19-10-14(35)9-17(28(19)45)21-15-7-8-16-20(30(47)43(29(16)46)12-13-5-3-2-4-6-13)18(15)11-33(36)31(48)44(32(49)34(21,33)37)27-25(41)23(39)22(38)24(40)26(27)42/h2-7,9-10,16,18,20-21,45H,8,11-12H2,1H3/t16-,18+,20-,21+,33+,34-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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 800.36 g/mol, XLogP of 6.62, 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-benzyl-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-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 6643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).