(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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

C35H26Cl2N2O6 — CID 6639240

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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(4-chlorophenyl)-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 6639240) has the molecular formula C35H26Cl2N2O6 and a molecular weight of 641.51 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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(4-chlorophenyl)-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: 6639240
• Molecular Formula: C35H26Cl2N2O6
• Molecular Weight: 641.51 g/mol
• Exact Mass: 640.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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(c5ccc(Cl)cc5)C(=O)[C@@H]4C[C@H]32)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H26Cl2N2O6/c36-19-1-5-21(6-2-19)38-32(41)25-11-10-24-26(30(25)34(38)43)15-27-31(35(44)39(33(27)42)22-7-3-20(37)4-8-22)29(24)18-13-17-14-23(40)9-12-28(17)45-16-18/h1-10,12,14,16,25-27,29-31,40H,11,13,15H2/t25-,26+,27+,29-,30-,31+/m0/s1
• InChIKey: RMSCQBYRPMLOST-OMGUIJEZSA-N
• XLogP: 6.10
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.51
LogP ≤ 5	6.10
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(4-chlorophenyl)-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(4-chlorophenyl)-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 6639240) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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(4-chlorophenyl)-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(4-chlorophenyl)-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(c5ccc(Cl)cc5)C(=O)[C@@H]4C[C@H]32)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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 RMSCQBYRPMLOST-OMGUIJEZSA-N. The full InChI is InChI=1S/C35H26Cl2N2O6/c36-19-1-5-21(6-2-19)38-32(41)25-11-10-24-26(30(25)34(38)43)15-27-31(35(44)39(33(27)42)22-7-3-20(37)4-8-22)29(24)18-13-17-14-23(40)9-12-28(17)45-16-18/h1-10,12,14,16,25-27,29-31,40H,11,13,15H2/t25-,26+,27+,29-,30-,31+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-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(4-chlorophenyl)-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 641.51 g/mol, XLogP of 6.10, 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(4-chlorophenyl)-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 6639240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).