[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

C32H40BNO7 — CID 23890332

About [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23890332) has the molecular formula C32H40BNO7 and a molecular weight of 561.48 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23890332
• Molecular Formula: C32H40BNO7
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.29
• IUPAC Name: [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• SMILES: C/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C32H40BNO7/c1-17(2)24-15-25-29(32(39)34(31(25)38)23-8-6-7-22(14-23)33(40)41)26(16-35)28(24)27(36)10-9-18(3)11-21-12-19(4)30(37)20(5)13-21/h6-8,11-14,17,25-27,29,35-37,40-41H,9-10,15-16H2,1-5H3/b18-11+/t25-,26+,27-,29-/m1/s1
• InChIKey: UOLQXDYNFPTMLK-PPEHQISESA-N
• XLogP: 3.00
• TPSA: 138.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
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-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23890332) is [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is C/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The InChIKey is UOLQXDYNFPTMLK-PPEHQISESA-N. The full InChI is InChI=1S/C32H40BNO7/c1-17(2)24-15-25-29(32(39)34(31(25)38)23-8-6-7-22(14-23)33(40)41)26(16-35)28(24)27(36)10-9-18(3)11-21-12-19(4)30(37)20(5)13-21/h6-8,11-14,17,25-27,29,35-37,40-41H,9-10,15-16H2,1-5H3/b18-11+/t25-,26+,27-,29-/m1/s1.

What are the key properties of [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 561.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23890332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).