[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

C24H25BBrNO8 — CID 23776990

About [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23776990) has the molecular formula C24H25BBrNO8 and a molecular weight of 546.18 g/mol. Its IUPAC name is [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23776990
• Molecular Formula: C24H25BBrNO8
• Molecular Weight: 546.18 g/mol
• Exact Mass: 545.09
• IUPAC Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: COC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O
• InChI: InChI=1S/C24H25BBrNO8/c1-34-11-12-7-17-21(23(30)27(22(17)29)15-4-2-3-13(8-15)25(32)33)18-10-20(35-24(12,18)31)16-9-14(26)5-6-19(16)28/h2-6,8-9,12,17-18,20-21,28,31-33H,7,10-11H2,1H3/t12-,17+,18+,20+,21+,24-/m1/s1
• InChIKey: ZNMQJFSZNSCELE-UJAVVFGWSA-N
• XLogP: 1.07
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.18
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23776990) is [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is COC[C@H]1C[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O.

What is the InChIKey of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is ZNMQJFSZNSCELE-UJAVVFGWSA-N. The full InChI is InChI=1S/C24H25BBrNO8/c1-34-11-12-7-17-21(23(30)27(22(17)29)15-4-2-3-13(8-15)25(32)33)18-10-20(35-24(12,18)31)16-9-14(26)5-6-19(16)28/h2-6,8-9,12,17-18,20-21,28,31-33H,7,10-11H2,1H3/t12-,17+,18+,20+,21+,24-/m1/s1.

What are the key properties of [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 546.18 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-(methoxymethyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23776990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).