[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

C28H32BNO7 — CID 23918622

About [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 23918622) has the molecular formula C28H32BNO7 and a molecular weight of 505.38 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• PubChem CID: 23918622
• Molecular Formula: C28H32BNO7
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.23
• IUPAC Name: [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• SMILES: CC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
• InChI: InChI=1S/C28H32BNO7/c1-3-17(12-20-8-9-21(14-31)37-20)7-10-24-25-16(2)11-22-26(23(25)15-36-24)28(33)30(27(22)32)19-6-4-5-18(13-19)29(34)35/h4-6,8-9,12-13,22-24,26,31,34-35H,3,7,10-11,14-15H2,1-2H3/b17-12+/t22-,23+,24-,26-/m1/s1
• InChIKey: ZBPIFXKABYVQHE-TWLVKPQVSA-N
• XLogP: 2.57
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
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-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 23918622) is [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12.

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

The InChIKey is ZBPIFXKABYVQHE-TWLVKPQVSA-N. The full InChI is InChI=1S/C28H32BNO7/c1-3-17(12-20-8-9-21(14-31)37-20)7-10-24-25-16(2)11-22-26(23(25)15-36-24)28(33)30(27(22)32)19-6-4-5-18(13-19)29(34)35/h4-6,8-9,12-13,22-24,26,31,34-35H,3,7,10-11,14-15H2,1-2H3/b17-12+/t22-,23+,24-,26-/m1/s1.

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

[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 505.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 23918622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).