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

C33H25I3N2O6 — CID 6638824

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638824) has the molecular formula C33H25I3N2O6 and a molecular weight of 926.28 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638824
• Molecular Formula: C33H25I3N2O6
• Molecular Weight: 926.28 g/mol
• Exact Mass: 925.88
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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(I)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]23)cc(I)c1O
• InChI: InChI=1S/C33H25I3N2O6/c1-44-25-13-15(12-24(36)29(25)39)26-20-10-11-21-27(32(42)37(30(21)40)18-6-2-16(34)3-7-18)22(20)14-23-28(26)33(43)38(31(23)41)19-8-4-17(35)5-9-19/h2-10,12-13,21-23,26-28,39H,11,14H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1
• InChIKey: XHAASNBKMLQSFE-NRIYEGMBSA-N
• XLogP: 6.26
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.28
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638824) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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(I)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]23)cc(I)c1O.

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

The InChIKey is XHAASNBKMLQSFE-NRIYEGMBSA-N. The full InChI is InChI=1S/C33H25I3N2O6/c1-44-25-13-15(12-24(36)29(25)39)26-20-10-11-21-27(32(42)37(30(21)40)18-6-2-16(34)3-7-18)22(20)14-23-28(26)33(43)38(31(23)41)19-8-4-17(35)5-9-19/h2-10,12-13,21-23,26-28,39H,11,14H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 926.28 g/mol, XLogP of 6.26, 4 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-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).