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

C34H27Br2Cl2N3O8 — CID 6655341

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

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655341) has the molecular formula C34H27Br2Cl2N3O8 and a molecular weight of 836.32 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655341
• Molecular Formula: C34H27Br2Cl2N3O8
• Molecular Weight: 836.32 g/mol
• Exact Mass: 832.95
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]42)[C@@H]3c2cc(OC)c(O)c(Br)c2Br)cc1
• InChI: InChI=1S/C34H27Br2Cl2N3O8/c1-48-16-6-3-14(4-7-16)34-21(31(44)40(33(34)46)39-23-10-5-15(37)11-22(23)38)12-19-17(8-9-18-25(19)32(45)41(47)30(18)43)26(34)20-13-24(49-2)29(42)28(36)27(20)35/h3-8,10-11,13,18-19,21,25-26,39,42,47H,9,12H2,1-2H3/t18-,19+,21-,25-,26+,34+/m0/s1
• InChIKey: CLZGIBVBOAIHBS-VYJXMGHPSA-N
• XLogP: 6.62
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.32
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655341) is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]42)[C@@H]3c2cc(OC)c(O)c(Br)c2Br)cc1.

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

The InChIKey is CLZGIBVBOAIHBS-VYJXMGHPSA-N. The full InChI is InChI=1S/C34H27Br2Cl2N3O8/c1-48-16-6-3-14(4-7-16)34-21(31(44)40(33(34)46)39-23-10-5-15(37)11-22(23)38)12-19-17(8-9-18-25(19)32(45)41(47)30(18)43)26(34)20-13-24(49-2)29(42)28(36)27(20)35/h3-8,10-11,13,18-19,21,25-26,39,42,47H,9,12H2,1-2H3/t18-,19+,21-,25-,26+,34+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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 836.32 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-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 6655341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).