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

C50H38N4O9 — CID 6638980

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638980) has the molecular formula C50H38N4O9 and a molecular weight of 838.87 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638980
• Molecular Formula: C50H38N4O9
• Molecular Weight: 838.87 g/mol
• Exact Mass: 838.26
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]23)cc(OC)c1O
• InChI: InChI=1S/C50H38N4O9/c1-60-40-23-26(24-41(61-2)44(40)55)11-20-32-31-21-22-33-43(50(59)53(47(33)56)29-16-12-27(13-17-29)45-51-36-7-3-5-9-38(36)62-45)34(31)25-35-42(32)49(58)54(48(35)57)30-18-14-28(15-19-30)46-52-37-8-4-6-10-39(37)63-46/h3-21,23-24,32-35,42-43,55H,22,25H2,1-2H3/t32-,33-,34+,35+,42-,43-/m0/s1
• InChIKey: SGXJVQQRHZRPGB-FYQYFERLSA-N
• XLogP: 8.62
• TPSA: 165.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.87
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638980) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]23)cc(OC)c1O.

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

The InChIKey is SGXJVQQRHZRPGB-FYQYFERLSA-N. The full InChI is InChI=1S/C50H38N4O9/c1-60-40-23-26(24-41(61-2)44(40)55)11-20-32-31-21-22-33-43(50(59)53(47(33)56)29-16-12-27(13-17-29)45-51-36-7-3-5-9-38(36)62-45)34(31)25-35-42(32)49(58)54(48(35)57)30-18-14-28(15-19-30)46-52-37-8-4-6-10-39(37)63-46/h3-21,23-24,32-35,42-43,55H,22,25H2,1-2H3/t32-,33-,34+,35+,42-,43-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 838.87 g/mol, XLogP of 8.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).