[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

C39H36BNO7 — CID 23834411

About [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid

[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (PubChem CID 23834411) has the molecular formula C39H36BNO7 and a molecular weight of 641.53 g/mol. Its IUPAC name is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-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-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• PubChem CID: 23834411
• Molecular Formula: C39H36BNO7
• Molecular Weight: 641.53 g/mol
• Exact Mass: 641.26
• IUPAC Name: [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
• SMILES: O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4cccc(O)c4)c4ccccc4)OC[C@@H]32)C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C39H36BNO7/c42-31-14-7-9-25(20-31)19-27(26-10-3-1-4-11-26)17-18-35-36-28(23-47-32-15-5-2-6-16-32)21-33-37(34(36)24-48-35)39(44)41(38(33)43)30-13-8-12-29(22-30)40(45)46/h1-16,19-20,22,33-35,37,42,45-46H,17-18,21,23-24H2/b27-19-/t33-,34+,35-,37-/m1/s1
• InChIKey: MWONCQSAYATLRU-OMCNKPROSA-N
• XLogP: 4.99
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.53
LogP ≤ 5	4.99
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-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-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid (CID 23834411) is [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-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-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-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-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4cccc(O)c4)c4ccccc4)OC[C@@H]32)C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

The InChIKey is MWONCQSAYATLRU-OMCNKPROSA-N. The full InChI is InChI=1S/C39H36BNO7/c42-31-14-7-9-25(20-31)19-27(26-10-3-1-4-11-26)17-18-35-36-28(23-47-32-15-5-2-6-16-32)21-33-37(34(36)24-48-35)39(44)41(38(33)43)30-13-8-12-29(22-30)40(45)46/h1-16,19-20,22,33-35,37,42,45-46H,17-18,21,23-24H2/b27-19-/t33-,34+,35-,37-/m1/s1.

What are the key properties of [3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid?

[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid has a molecular weight of 641.53 g/mol, XLogP of 4.99, 10 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-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid is sourced from PubChem (CID 23834411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).