[3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

C31H36B2BrNO7 — CID 23862366

About [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

[3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 23862366) has the molecular formula C31H36B2BrNO7 and a molecular weight of 636.16 g/mol. Its IUPAC name is [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• PubChem CID: 23862366
• Molecular Formula: C31H36B2BrNO7
• Molecular Weight: 636.16 g/mol
• Exact Mass: 635.19
• IUPAC Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
• InChI: InChI=1S/C31H36B2BrNO7/c1-3-6-18(13-20-14-22(34)10-11-26(20)36)9-12-27-28-19(4-2)15-24-29(25(28)17-32(39)42-27)31(38)35(30(24)37)23-8-5-7-21(16-23)33(40)41/h5,7-8,10-11,13-14,16,24-25,27,29,36,39-41H,3-4,6,9,12,15,17H2,1-2H3/b18-13+/t24-,25+,27-,29-/m1/s1
• InChIKey: FFGWRKAYNXWNGK-GSMMCGTASA-N
• XLogP: 4.21
• TPSA: 127.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.16
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The IUPAC name of [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (CID 23862366) is [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(CC)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12.

What is the InChIKey of [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

The InChIKey is FFGWRKAYNXWNGK-GSMMCGTASA-N. The full InChI is InChI=1S/C31H36B2BrNO7/c1-3-6-18(13-20-14-22(34)10-11-26(20)36)9-12-27-28-19(4-2)15-24-29(25(28)17-32(39)42-27)31(38)35(30(24)37)23-8-5-7-21(16-23)33(40)41/h5,7-8,10-11,13-14,16,24-25,27,29,36,39-41H,3-4,6,9,12,15,17H2,1-2H3/b18-13+/t24-,25+,27-,29-/m1/s1.

What are the key properties of [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?

[3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 636.16 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 23862366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).