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

C39H37BFNO8 — CID 23946389

About [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23946389) has the molecular formula C39H37BFNO8 and a molecular weight of 677.53 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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23946389
• Molecular Formula: C39H37BFNO8
• Molecular Weight: 677.53 g/mol
• Exact Mass: 677.26
• IUPAC Name: [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• SMILES: O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=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/C39H37BFNO8/c41-33-19-24(14-16-34(33)44)18-26(25-8-3-1-4-9-25)15-17-35(45)36-27(23-50-30-12-5-2-6-13-30)20-31-37(32(36)22-43)39(47)42(38(31)46)29-11-7-10-28(21-29)40(48)49/h1-14,16,18-19,21,31-32,35,37,43-45,48-49H,15,17,20,22-23H2/b26-18-/t31-,32+,35-,37-/m1/s1
• InChIKey: PIWWZWLVRILYSR-LGTAWWLWSA-N
• XLogP: 4.09
• TPSA: 147.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23946389) is [3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The InChIKey is PIWWZWLVRILYSR-LGTAWWLWSA-N. The full InChI is InChI=1S/C39H37BFNO8/c41-33-19-24(14-16-34(33)44)18-26(25-8-3-1-4-9-25)15-17-35(45)36-27(23-50-30-12-5-2-6-13-30)20-31-37(32(36)22-43)39(47)42(38(31)46)29-11-7-10-28(21-29)40(48)49/h1-14,16,18-19,21,31-32,35,37,43-45,48-49H,15,17,20,22-23H2/b26-18-/t31-,32+,35-,37-/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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 677.53 g/mol, XLogP of 4.09, 12 rotatable bonds, 5 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-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23946389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).