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

C38H34N2O6 — CID 6639083

About (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6639083) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6639083
• Molecular Formula: C38H34N2O6
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.24
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]4c3ccc(OCCO)cc3)C2=O)cc1
• InChI: InChI=1S/C38H34N2O6/c1-3-22-5-11-25(12-6-22)39-35(42)29-18-17-28-30(33(29)37(39)44)21-31-34(32(28)24-9-15-27(16-10-24)46-20-19-41)38(45)40(36(31)43)26-13-7-23(4-2)8-14-26/h3-17,29-34,41H,1-2,18-21H2/t29-,30+,31+,32-,33-,34+/m0/s1
• InChIKey: IBZSXOKCMSUKSV-QYVXQROWSA-N
• XLogP: 5.39
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.39
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,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639083) is (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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]4c3ccc(OCCO)cc3)C2=O)cc1.

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

The InChIKey is IBZSXOKCMSUKSV-QYVXQROWSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-3-22-5-11-25(12-6-22)39-35(42)29-18-17-28-30(33(29)37(39)44)21-31-34(32(28)24-9-15-27(16-10-24)46-20-19-41)38(45)40(36(31)43)26-13-7-23(4-2)8-14-26/h3-17,29-34,41H,1-2,18-21H2/t29-,30+,31+,32-,33-,34+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 614.70 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6639083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).