(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H24F12N2O6 — CID 6639236

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6639236) has the molecular formula C39H24F12N2O6 and a molecular weight of 844.60 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6639236
• Molecular Formula: C39H24F12N2O6
• Molecular Weight: 844.60 g/mol
• Exact Mass: 844.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4C[C@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C39H24F12N2O6/c40-36(41,42)17-7-18(37(43,44)45)10-21(9-17)52-32(55)25-3-2-24-26(30(25)34(52)57)13-27-31(29(24)16-5-15-6-23(54)1-4-28(15)59-14-16)35(58)53(33(27)56)22-11-19(38(46,47)48)8-20(12-22)39(49,50)51/h1-2,4,6-12,14,25-27,29-31,54H,3,5,13H2/t25-,26+,27+,29-,30-,31+/m0/s1
• InChIKey: DWMLUZWNGMLEGH-OMGUIJEZSA-N
• XLogP: 8.86
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.60
LogP ≤ 5	8.86
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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639236) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4C[C@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is DWMLUZWNGMLEGH-OMGUIJEZSA-N. The full InChI is InChI=1S/C39H24F12N2O6/c40-36(41,42)17-7-18(37(43,44)45)10-21(9-17)52-32(55)25-3-2-24-26(30(25)34(52)57)13-27-31(29(24)16-5-15-6-23(54)1-4-28(15)59-14-16)35(58)53(33(27)56)22-11-19(38(46,47)48)8-20(12-22)39(49,50)51/h1-2,4,6-12,14,25-27,29-31,54H,3,5,13H2/t25-,26+,27+,29-,30-,31+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 844.60 g/mol, XLogP of 8.86, 3 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-bis[3,5-bis(trifluoromethyl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6639236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).