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

C35H25Cl2F5N2O7 — CID 6645943

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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 6645943) has the molecular formula C35H25Cl2F5N2O7 and a molecular weight of 751.49 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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: 6645943
• Molecular Formula: C35H25Cl2F5N2O7
• Molecular Weight: 751.49 g/mol
• Exact Mass: 750.10
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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(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)cc(OC)c1O
• InChI: InChI=1S/C35H25Cl2F5N2O7/c1-50-19-10-15(11-20(51-2)29(19)45)22-16-8-9-17-21(31(47)43(30(17)46)13-14-6-4-3-5-7-14)18(16)12-34(36)32(48)44(33(49)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h3-8,10-11,17-18,21-22,45H,9,12-13H2,1-2H3/t17-,18+,21-,22-,34+,35-/m0/s1
• InChIKey: FCWXNDJUONERSH-ZHXPWQAESA-N
• XLogP: 5.87
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.49
LogP ≤ 5	5.87
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-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645943) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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(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)cc(OC)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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 FCWXNDJUONERSH-ZHXPWQAESA-N. The full InChI is InChI=1S/C35H25Cl2F5N2O7/c1-50-19-10-15(11-20(51-2)29(19)45)22-16-8-9-17-21(31(47)43(30(17)46)13-14-6-4-3-5-7-14)18(16)12-34(36)32(48)44(33(49)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h3-8,10-11,17-18,21-22,45H,9,12-13H2,1-2H3/t17-,18+,21-,22-,34+,35-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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 751.49 g/mol, XLogP of 5.87, 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-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-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 6645943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).