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

C32H23ClN4O9 — CID 6638035

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-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 6638035) has the molecular formula C32H23ClN4O9 and a molecular weight of 643.01 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-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: 6638035
• Molecular Formula: C32H23ClN4O9
• Molecular Weight: 643.01 g/mol
• Exact Mass: 642.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]2[C@H]3c2cc(Cl)ccc2O)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H23ClN4O9/c33-15-7-10-25(38)23(11-15)26-20-8-9-21-27(31(41)34(29(21)39)16-3-1-5-18(12-16)36(43)44)22(20)14-24-28(26)32(42)35(30(24)40)17-4-2-6-19(13-17)37(45)46/h1-8,10-13,21-22,24,26-28,38H,9,14H2/t21-,22+,24+,26+,27-,28+/m0/s1
• InChIKey: WEMOAFOXCKYPEJ-HUSFUURLSA-N
• XLogP: 4.91
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638035) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]2[C@H]3c2cc(Cl)ccc2O)C(=O)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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 WEMOAFOXCKYPEJ-HUSFUURLSA-N. The full InChI is InChI=1S/C32H23ClN4O9/c33-15-7-10-25(38)23(11-15)26-20-8-9-21-27(31(41)34(29(21)39)16-3-1-5-18(12-16)36(43)44)22(20)14-24-28(26)32(42)35(30(24)40)17-4-2-6-19(13-17)37(45)46/h1-8,10-13,21-22,24,26-28,38H,9,14H2/t21-,22+,24+,26+,27-,28+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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-(5-chloro-2-hydroxyphenyl)-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 643.01 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-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 6638035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).