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

C28H34BNO9 — CID 23918332

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

[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (PubChem CID 23918332) has the molecular formula C28H34BNO9 and a molecular weight of 539.39 g/mol. Its IUPAC name is [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23918332
• Molecular Formula: C28H34BNO9
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.23
• IUPAC Name: [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
• SMILES: COCC1=C([C@H](O)CC/C(C)=C/c2ccc(CO)o2)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C28H34BNO9/c1-16(10-20-7-8-21(13-31)39-20)6-9-24(33)25-17(15-38-2)11-22-26(23(25)14-32)28(35)30(27(22)34)19-5-3-4-18(12-19)29(36)37/h3-5,7-8,10,12,22-24,26,31-33,36-37H,6,9,11,13-15H2,1-2H3/b16-10+/t22-,23+,24-,26-/m1/s1
• InChIKey: YFCADTUWXJSYJP-YGFSKWPISA-N
• XLogP: 0.76
• TPSA: 160.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid (CID 23918332) is [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is COCC1=C([C@H](O)CC/C(C)=C/c2ccc(CO)o2)[C@H](CO)[C@@H]2C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@@H]2C1.

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

The InChIKey is YFCADTUWXJSYJP-YGFSKWPISA-N. The full InChI is InChI=1S/C28H34BNO9/c1-16(10-20-7-8-21(13-31)39-20)6-9-24(33)25-17(15-38-2)11-22-26(23(25)14-32)28(35)30(27(22)34)19-5-3-4-18(12-19)29(36)37/h3-5,7-8,10,12,22-24,26,31-33,36-37H,6,9,11,13-15H2,1-2H3/b16-10+/t22-,23+,24-,26-/m1/s1.

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

[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid has a molecular weight of 539.39 g/mol, XLogP of 0.76, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23918332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).