(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C53H53N3O6Si — CID 23946559

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946559) has the molecular formula C53H53N3O6Si and a molecular weight of 856.11 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23946559
• Molecular Formula: C53H53N3O6Si
• Molecular Weight: 856.11 g/mol
• Exact Mass: 855.37
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H53N3O6Si/c1-53(2,3)63(43-17-9-5-10-18-43,44-19-11-6-12-20-44)61-34-37-32-45-50(52(59)56(51(45)58)40-25-23-39(24-26-40)55-38-15-7-4-8-16-38)46-35-60-48(49(37)46)29-22-36(47-21-13-14-30-54-47)31-41-27-28-42(33-57)62-41/h4-21,23-28,30-31,45-46,48,50,55,57H,22,29,32-35H2,1-3H3/b36-31-/t45-,46+,48-,50-/m1/s1
• InChIKey: LTMWAOAAVKSVNR-NVRONDIQSA-N
• XLogP: 9.33
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.11
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946559) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is LTMWAOAAVKSVNR-NVRONDIQSA-N. The full InChI is InChI=1S/C53H53N3O6Si/c1-53(2,3)63(43-17-9-5-10-18-43,44-19-11-6-12-20-44)61-34-37-32-45-50(52(59)56(51(45)58)40-25-23-39(24-26-40)55-38-15-7-4-8-16-38)46-35-60-48(49(37)46)29-22-36(47-21-13-14-30-54-47)31-41-27-28-42(33-57)62-41/h4-21,23-28,30-31,45-46,48,50,55,57H,22,29,32-35H2,1-3H3/b36-31-/t45-,46+,48-,50-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 856.11 g/mol, XLogP of 9.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).