6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C21H18Br2N2O8 — CID 5045415

About 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5045415) has the molecular formula C21H18Br2N2O8 and a molecular weight of 586.19 g/mol. Its IUPAC name is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5045415
• Molecular Formula: C21H18Br2N2O8
• Molecular Weight: 586.19 g/mol
• Exact Mass: 583.94
• IUPAC Name: 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(O)C(=O)C32)c(Br)c(Br)c1O
• InChI: InChI=1S/C21H18Br2N2O8/c1-33-11-5-9(15(22)16(23)17(11)26)12-6-2-3-7-13(20(29)24(31)18(7)27)8(6)4-10-14(12)21(30)25(32)19(10)28/h2,5,7-8,10,12-14,26,31-32H,3-4H2,1H3
• InChIKey: XKVFNFVBUIHODH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.19
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5045415) is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(O)C(=O)C32)c(Br)c(Br)c1O.

What is the InChIKey of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XKVFNFVBUIHODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O8/c1-33-11-5-9(15(22)16(23)17(11)26)12-6-2-3-7-13(20(29)24(31)18(7)27)8(6)4-10-14(12)21(30)25(32)19(10)28/h2,5,7-8,10,12-14,26,31-32H,3-4H2,1H3.

What are the key properties of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 586.19 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5045415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).