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

C30H25BCl2N2O8 — CID 5009606

About [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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 5009606) has the molecular formula C30H25BCl2N2O8 and a molecular weight of 623.25 g/mol. Its IUPAC name is [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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: 5009606
• Molecular Formula: C30H25BCl2N2O8
• Molecular Weight: 623.25 g/mol
• Exact Mass: 622.11
• IUPAC Name: [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C43)C(C3=COc4ccc(O)cc4C3)C2(Cl)C1=O
• InChI: InChI=1S/C30H25BCl2N2O8/c1-34-27(39)29(32)12-21-19(24(30(29,33)28(34)40)15-9-14-10-18(36)5-8-22(14)43-13-15)6-7-20-23(21)26(38)35(25(20)37)17-4-2-3-16(11-17)31(41)42/h2-6,8,10-11,13,20-21,23-24,36,41-42H,7,9,12H2,1H3
• InChIKey: ALSFXCFBPSTEBK-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.25
LogP ≤ 5	1.62
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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 5009606) is [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C43)C(C3=COc4ccc(O)cc4C3)C2(Cl)C1=O.

What is the InChIKey of [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-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 ALSFXCFBPSTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BCl2N2O8/c1-34-27(39)29(32)12-21-19(24(30(29,33)28(34)40)15-9-14-10-18(36)5-8-22(14)43-13-15)6-7-20-23(21)26(38)35(25(20)37)17-4-2-3-16(11-17)31(41)42/h2-6,8,10-11,13,20-21,23-24,36,41-42H,7,9,12H2,1H3.

What are the key properties of [3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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 623.25 g/mol, XLogP of 1.62, 3 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-(6-hydroxy-4H-chromen-3-yl)-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 5009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).