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

C30H34BNO7 — CID 23918570

About [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 23918570) has the molecular formula C30H34BNO7 and a molecular weight of 531.41 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• PubChem CID: 23918570
• Molecular Formula: C30H34BNO7
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.24
• IUPAC Name: [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• SMILES: CC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
• InChI: InChI=1S/C30H34BNO7/c1-3-18(12-19-6-4-9-23(33)13-19)10-11-26-27-20(16-38-2)14-24-28(25(27)17-39-26)30(35)32(29(24)34)22-8-5-7-21(15-22)31(36)37/h4-9,12-13,15,24-26,28,33,36-37H,3,10-11,14,16-17H2,1-2H3/b18-12+/t24-,25+,26-,28-/m1/s1
• InChIKey: WEMHDWRTPBJAJZ-FMKPZGHKSA-N
• XLogP: 2.81
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	2.81
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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 23918570) is [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is CC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COC)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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The InChIKey is WEMHDWRTPBJAJZ-FMKPZGHKSA-N. The full InChI is InChI=1S/C30H34BNO7/c1-3-18(12-19-6-4-9-23(33)13-19)10-11-26-27-20(16-38-2)14-24-28(25(27)17-39-26)30(35)32(29(24)34)22-8-5-7-21(15-22)31(36)37/h4-9,12-13,15,24-26,28,33,36-37H,3,10-11,14,16-17H2,1-2H3/b18-12+/t24-,25+,26-,28-/m1/s1.

What are the key properties of [3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 531.41 g/mol, XLogP of 2.81, 9 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-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 23918570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).