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

C38H38N2O6 — CID 6638626

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638626) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638626
• Molecular Formula: C38H38N2O6
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.27
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]23)ccc1O
• InChI: InChI=1S/C38H38N2O6/c1-4-21-7-12-24(13-8-21)39-35(42)27-17-16-26-28(33(27)37(39)44)20-29-34(32(26)23-11-18-30(41)31(19-23)46-6-3)38(45)40(36(29)43)25-14-9-22(5-2)10-15-25/h7-16,18-19,27-29,32-34,41H,4-6,17,20H2,1-3H3/t27-,28+,29+,32-,33-,34+/m0/s1
• InChIKey: BJGJZLJYFXTNTD-CQABVSIHSA-N
• XLogP: 5.96
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.96
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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638626) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]23)ccc1O.

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

The InChIKey is BJGJZLJYFXTNTD-CQABVSIHSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-4-21-7-12-24(13-8-21)39-35(42)27-17-16-26-28(33(27)37(39)44)20-29-34(32(26)23-11-18-30(41)31(19-23)46-6-3)38(45)40(36(29)43)25-14-9-22(5-2)10-15-25/h7-16,18-19,27-29,32-34,41H,4-6,17,20H2,1-3H3/t27-,28+,29+,32-,33-,34+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 618.73 g/mol, XLogP of 5.96, 7 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)-6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-ethylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).