(3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H33F3N2O6 — CID 6638180

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638180) has the molecular formula C29H33F3N2O6 and a molecular weight of 562.59 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638180
• Molecular Formula: C29H33F3N2O6
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O
• InChI: InChI=1S/C29H33F3N2O6/c1-27(2,3)33-23(36)15-9-8-14-16(21(15)25(33)38)12-18-22(26(39)34(24(18)37)28(4,5)6)20(14)17-11-13(7-10-19(17)35)40-29(30,31)32/h7-8,10-11,15-16,18,20-22,35H,9,12H2,1-6H3/t15-,16+,18+,20+,21-,22+/m0/s1
• InChIKey: CSIJMTRJLGQRHY-BTIFDVKZSA-N
• XLogP: 4.52
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638180) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]2[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CSIJMTRJLGQRHY-BTIFDVKZSA-N. The full InChI is InChI=1S/C29H33F3N2O6/c1-27(2,3)33-23(36)15-9-8-14-16(21(15)25(33)38)12-18-22(26(39)34(24(18)37)28(4,5)6)20(14)17-11-13(7-10-19(17)35)40-29(30,31)32/h7-8,10-11,15-16,18,20-22,35H,9,12H2,1-6H3/t15-,16+,18+,20+,21-,22+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 562.59 g/mol, XLogP of 4.52, 2 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)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).