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

C37H32N2O6 — CID 6638057

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638057) has the molecular formula C37H32N2O6 and a molecular weight of 600.67 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638057
• Molecular Formula: C37H32N2O6
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C=C)cc5)C(=O)[C@H]3[C@H]4c3cc(OC)ccc3O)C2=O)cc1
• InChI: InChI=1S/C37H32N2O6/c1-4-20-6-10-22(11-7-20)38-34(41)26-16-15-25-27(32(26)36(38)43)19-29-33(31(25)28-18-24(45-3)14-17-30(28)40)37(44)39(35(29)42)23-12-8-21(5-2)9-13-23/h4-15,17-18,26-27,29,31-33,40H,1-2,16,19H2,3H3/t26-,27+,29+,31+,32-,33+/m0/s1
• InChIKey: OUYFKUKBJHICIY-WSCCPARDSA-N
• XLogP: 5.73
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.73
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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638057) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C=C)cc5)C(=O)[C@H]3[C@H]4c3cc(OC)ccc3O)C2=O)cc1.

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

The InChIKey is OUYFKUKBJHICIY-WSCCPARDSA-N. The full InChI is InChI=1S/C37H32N2O6/c1-4-20-6-10-22(11-7-20)38-34(41)26-16-15-25-27(32(26)36(38)43)19-29-33(31(25)28-18-24(45-3)14-17-30(28)40)37(44)39(35(29)42)23-12-8-21(5-2)9-13-23/h4-15,17-18,26-27,29,31-33,40H,1-2,16,19H2,3H3/t26-,27+,29+,31+,32-,33+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 600.67 g/mol, XLogP of 5.73, 6 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-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).