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

C33H21Cl2F5N2O6 — CID 6644142

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 6644142) has the molecular formula C33H21Cl2F5N2O6 and a molecular weight of 707.44 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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: 6644142
• Molecular Formula: C33H21Cl2F5N2O6
• Molecular Weight: 707.44 g/mol
• Exact Mass: 706.07
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1NC(=O)[C@H]2CC=C3[C@@H](C[C@@]4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)[C@@]4(Cl)[C@H]3c3ccc(OCc4ccccc4)cc3O)[C@@H]12
• InChI: InChI=1S/C33H21Cl2F5N2O6/c34-32-11-18-15(8-9-17-20(18)29(45)41-28(17)44)21(16-7-6-14(10-19(16)43)48-12-13-4-2-1-3-5-13)33(32,35)31(47)42(30(32)46)27-25(39)23(37)22(36)24(38)26(27)40/h1-8,10,17-18,20-21,43H,9,11-12H2,(H,41,44,45)/t17-,18+,20-,21+,32+,33-/m0/s1
• InChIKey: VEFVBIYRJOUZMZ-OHRAGTCESA-N
• XLogP: 5.52
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644142) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1NC(=O)[C@H]2CC=C3[C@@H](C[C@@]4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)[C@@]4(Cl)[C@H]3c3ccc(OCc4ccccc4)cc3O)[C@@H]12.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 VEFVBIYRJOUZMZ-OHRAGTCESA-N. The full InChI is InChI=1S/C33H21Cl2F5N2O6/c34-32-11-18-15(8-9-17-20(18)29(45)41-28(17)44)21(16-7-6-14(10-19(16)43)48-12-13-4-2-1-3-5-13)33(32,35)31(47)42(30(32)46)27-25(39)23(37)22(36)24(38)26(27)40/h1-8,10,17-18,20-21,43H,9,11-12H2,(H,41,44,45)/t17-,18+,20-,21+,32+,33-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 707.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 6644142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).