[3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C28H25BCl2N2O8 — CID 3395803

About [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 3395803) has the molecular formula C28H25BCl2N2O8 and a molecular weight of 599.23 g/mol. Its IUPAC name is [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 3395803
• Molecular Formula: C28H25BCl2N2O8
• Molecular Weight: 599.23 g/mol
• Exact Mass: 598.11
• IUPAC Name: [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc1O
• InChI: InChI=1S/C28H25BCl2N2O8/c1-32-25(37)27(30)12-18-16(22(28(27,31)26(32)38)13-6-9-20(41-2)19(34)10-13)7-8-17-21(18)24(36)33(23(17)35)15-5-3-4-14(11-15)29(39)40/h3-7,9-11,17-18,21-22,34,39-40H,8,12H2,1-2H3
• InChIKey: JEVQGPZZIQRRQX-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.23
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 3395803) is [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc1O.

What is the InChIKey of [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is JEVQGPZZIQRRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BCl2N2O8/c1-32-25(37)27(30)12-18-16(22(28(27,31)26(32)38)13-6-9-20(41-2)19(34)10-13)7-8-17-21(18)24(36)33(23(17)35)15-5-3-4-14(11-15)29(39)40/h3-7,9-11,17-18,21-22,34,39-40H,8,12H2,1-2H3.

What are the key properties of [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 599.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 3395803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).