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

C47H36N2O8 — CID 6638869

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638869) has the molecular formula C47H36N2O8 and a molecular weight of 756.81 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638869
• Molecular Formula: C47H36N2O8
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.25
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]23)ccc1O
• InChI: InChI=1S/C47H36N2O8/c1-57-38-24-30(16-23-37(38)50)39-33-21-22-34-40(46(55)48(44(34)53)31-17-12-28(13-18-31)42(51)26-8-4-2-5-9-26)35(33)25-36-41(39)47(56)49(45(36)54)32-19-14-29(15-20-32)43(52)27-10-6-3-7-11-27/h2-21,23-24,34-36,39-41,50H,22,25H2,1H3/t34-,35+,36+,39-,40-,41+/m0/s1
• InChIKey: YYJGDGBWSNCUJI-LMFVJTHUSA-N
• XLogP: 6.91
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638869) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]23)ccc1O.

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

The InChIKey is YYJGDGBWSNCUJI-LMFVJTHUSA-N. The full InChI is InChI=1S/C47H36N2O8/c1-57-38-24-30(16-23-37(38)50)39-33-21-22-34-40(46(55)48(44(34)53)31-17-12-28(13-18-31)42(51)26-8-4-2-5-9-26)35(33)25-36-41(39)47(56)49(45(36)54)32-19-14-29(15-20-32)43(52)27-10-6-3-7-11-27/h2-21,23-24,34-36,39-41,50H,22,25H2,1H3/t34-,35+,36+,39-,40-,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-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-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 756.81 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).