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

C30H35B2NO7 — CID 23862167

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

[3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 23862167) has the molecular formula C30H35B2NO7 and a molecular weight of 543.23 g/mol. Its IUPAC name is [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• PubChem CID: 23862167
• Molecular Formula: C30H35B2NO7
• Molecular Weight: 543.23 g/mol
• Exact Mass: 543.26
• IUPAC Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: CCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C30H35B2NO7/c1-3-18(14-19-8-11-23(34)12-9-19)10-13-26-27-20(4-2)15-24-28(25(27)17-31(37)40-26)30(36)33(29(24)35)22-7-5-6-21(16-22)32(38)39/h5-9,11-12,14,16,24-26,28,34,37-39H,3-4,10,13,15,17H2,1-2H3/b18-14+/t24-,25+,26-,28-/m1/s1
• InChIKey: VBVLTGKOJHDCQQ-ZDRYTIJRSA-N
• XLogP: 3.06
• TPSA: 127.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.23
LogP ≤ 5	3.06
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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (CID 23862167) is [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)CC)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.

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

The InChIKey is VBVLTGKOJHDCQQ-ZDRYTIJRSA-N. The full InChI is InChI=1S/C30H35B2NO7/c1-3-18(14-19-8-11-23(34)12-9-19)10-13-26-27-20(4-2)15-24-28(25(27)17-31(37)40-26)30(36)33(29(24)35)22-7-5-6-21(16-22)32(38)39/h5-9,11-12,14,16,24-26,28,34,37-39H,3-4,10,13,15,17H2,1-2H3/b18-14+/t24-,25+,26-,28-/m1/s1.

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

[3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 543.23 g/mol, XLogP of 3.06, 8 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)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 23862167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).