(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H37Cl2N3O6 — CID 6654649

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654649) has the molecular formula C44H37Cl2N3O6 and a molecular weight of 774.70 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654649
• Molecular Formula: C44H37Cl2N3O6
• Molecular Weight: 774.70 g/mol
• Exact Mass: 773.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=C)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C44H37Cl2N3O6/c1-4-7-25-8-6-9-32(39(25)50)38-30-19-20-31-37(42(53)48(40(31)51)28-15-10-24(5-2)11-16-28)33(30)23-34-41(52)49(47-36-21-14-27(45)22-35(36)46)43(54)44(34,38)26-12-17-29(55-3)18-13-26/h4-6,8-19,21-22,31,33-34,37-38,47,50H,1-2,7,20,23H2,3H3/t31-,33+,34-,37-,38+,44+/m0/s1
• InChIKey: SGVKGKDOBQIOPP-GLXAVLKNSA-N
• XLogP: 8.27
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.70
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654649) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=C)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is SGVKGKDOBQIOPP-GLXAVLKNSA-N. The full InChI is InChI=1S/C44H37Cl2N3O6/c1-4-7-25-8-6-9-32(39(25)50)38-30-19-20-31-37(42(53)48(40(31)51)28-15-10-24(5-2)11-16-28)33(30)23-34-41(52)49(47-36-21-14-27(45)22-35(36)46)43(54)44(34,38)26-12-17-29(55-3)18-13-26/h4-6,8-19,21-22,31,33-34,37-38,47,50H,1-2,7,20,23H2,3H3/t31-,33+,34-,37-,38+,44+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 774.70 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).