[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C33H33BFNO8 — CID 23834261

About [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23834261) has the molecular formula C33H33BFNO8 and a molecular weight of 601.44 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23834261
• Molecular Formula: C33H33BFNO8
• Molecular Weight: 601.44 g/mol
• Exact Mass: 601.23
• IUPAC Name: [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)[C@@H]2CO)C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C33H33BFNO8/c35-27-14-19(9-11-28(27)39)13-21(20-5-2-1-3-6-20)10-12-29(40)30-22(17-37)15-25-31(26(30)18-38)33(42)36(32(25)41)24-8-4-7-23(16-24)34(43)44/h1-9,11,13-14,16,25-26,29,31,37-40,43-44H,10,12,15,17-18H2/b21-13-/t25-,26+,29-,31-/m1/s1
• InChIKey: YIBBYOKYNVEENR-UGRKKQMZSA-N
• XLogP: 2.00
• TPSA: 158.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23834261) is [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)[C@@H]2CO)C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The InChIKey is YIBBYOKYNVEENR-UGRKKQMZSA-N. The full InChI is InChI=1S/C33H33BFNO8/c35-27-14-19(9-11-28(27)39)13-21(20-5-2-1-3-6-20)10-12-29(40)30-22(17-37)15-25-31(26(30)18-38)33(42)36(32(25)41)24-8-4-7-23(16-24)34(43)44/h1-9,11,13-14,16,25-26,29,31,37-40,43-44H,10,12,15,17-18H2/b21-13-/t25-,26+,29-,31-/m1/s1.

What are the key properties of [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 601.44 g/mol, XLogP of 2.00, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23834261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).