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

C33H25IN4O10 — CID 6638833

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638833) has the molecular formula C33H25IN4O10 and a molecular weight of 764.49 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638833
• Molecular Formula: C33H25IN4O10
• Molecular Weight: 764.49 g/mol
• Exact Mass: 764.06
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc(I)c1O
• InChI: InChI=1S/C33H25IN4O10/c1-48-25-11-15(10-24(34)29(25)39)26-20-8-9-21-27(32(42)35(30(21)40)16-4-2-6-18(12-16)37(44)45)22(20)14-23-28(26)33(43)36(31(23)41)17-5-3-7-19(13-17)38(46)47/h2-8,10-13,21-23,26-28,39H,9,14H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1
• InChIKey: WYCRMCABIXXQSV-NRIYEGMBSA-N
• XLogP: 4.87
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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(3-nitrophenyl)-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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638833) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-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(3-nitrophenyl)-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(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WYCRMCABIXXQSV-NRIYEGMBSA-N. The full InChI is InChI=1S/C33H25IN4O10/c1-48-25-11-15(10-24(34)29(25)39)26-20-8-9-21-27(32(42)35(30(21)40)16-4-2-6-18(12-16)37(44)45)22(20)14-23-28(26)33(43)36(31(23)41)17-5-3-7-19(13-17)38(46)47/h2-8,10-13,21-23,26-28,39H,9,14H2,1H3/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(3-nitrophenyl)-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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 764.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).