6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C26H15Cl2F5N2O6 — CID 5233435

About 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5233435) has the molecular formula C26H15Cl2F5N2O6 and a molecular weight of 617.31 g/mol. Its IUPAC name is 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5233435
• Molecular Formula: C26H15Cl2F5N2O6
• Molecular Weight: 617.31 g/mol
• Exact Mass: 616.02
• IUPAC Name: 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cccc(O)c3)C2C(=O)N1O
• InChI: InChI=1S/C26H15Cl2F5N2O6/c27-25-7-12-10(4-5-11-13(12)22(38)35(41)21(11)37)14(8-2-1-3-9(36)6-8)26(25,28)24(40)34(23(25)39)20-18(32)16(30)15(29)17(31)19(20)33/h1-4,6,11-14,36,41H,5,7H2
• InChIKey: ZEEIATDBBBNFLU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.31
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5233435) is 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cccc(O)c3)C2C(=O)N1O.

What is the InChIKey of 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZEEIATDBBBNFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2F5N2O6/c27-25-7-12-10(4-5-11-13(12)22(38)35(41)21(11)37)14(8-2-1-3-9(36)6-8)26(25,28)24(40)34(23(25)39)20-18(32)16(30)15(29)17(31)19(20)33/h1-4,6,11-14,36,41H,5,7H2.

What are the key properties of 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 617.31 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-hydroxy-6-(3-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5233435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).