[3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C36H31BClFN2O8 — CID 6659313

About [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6659313) has the molecular formula C36H31BClFN2O8 and a molecular weight of 684.91 g/mol. Its IUPAC name is [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 6659313
• Molecular Formula: C36H31BClFN2O8
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.18
• IUPAC Name: [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)ccc1O
• InChI: InChI=1S/C36H31BClFN2O8/c1-36-25(11-6-18-7-13-29(42)30(14-18)49-2)22-9-10-23-31(34(45)40(32(23)43)20-5-3-4-19(15-20)37(47)48)24(22)17-26(36)33(44)41(35(36)46)21-8-12-28(39)27(38)16-21/h3-9,11-16,23-26,31,42,47-48H,10,17H2,1-2H3/t23-,24+,25-,26-,31-,36-/m0/s1
• InChIKey: IVUHTCPZIHDGQA-ORVUBGDCSA-N
• XLogP: 3.85
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 6659313) is [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)ccc1O.

What is the InChIKey of [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is IVUHTCPZIHDGQA-ORVUBGDCSA-N. The full InChI is InChI=1S/C36H31BClFN2O8/c1-36-25(11-6-18-7-13-29(42)30(14-18)49-2)22-9-10-23-31(34(45)40(32(23)43)20-5-3-4-19(15-20)37(47)48)24(22)17-26(36)33(44)41(35(36)46)21-8-12-28(39)27(38)16-21/h3-9,11-16,23-26,31,42,47-48H,10,17H2,1-2H3/t23-,24+,25-,26-,31-,36-/m0/s1.

What are the key properties of [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 684.91 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6659313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).