(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C52H63ClN2O6Si — CID 23918408

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918408) has the molecular formula C52H63ClN2O6Si and a molecular weight of 875.62 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23918408
• Molecular Formula: C52H63ClN2O6Si
• Molecular Weight: 875.62 g/mol
• Exact Mass: 874.41
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C52H63ClN2O6Si/c1-5-15-36(30-38-23-24-41(57)32-46(38)53)22-25-47(58)48-39(35-61-62(52(2,3)4,42-18-11-7-12-19-42)43-20-13-8-14-21-43)31-44-49(45(48)34-56)51(60)55(50(44)59)40-26-28-54(29-27-40)33-37-16-9-6-10-17-37/h6-14,16-21,23-24,30,32,40,44-45,47,49,56-58H,5,15,22,25-29,31,33-35H2,1-4H3/b36-30+/t44-,45+,47-,49-/m1/s1
• InChIKey: IYQQXKFAUJKDHZ-AIENHEARSA-N
• XLogP: 8.52
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.62
LogP ≤ 5	8.52
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 (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918408) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is IYQQXKFAUJKDHZ-AIENHEARSA-N. The full InChI is InChI=1S/C52H63ClN2O6Si/c1-5-15-36(30-38-23-24-41(57)32-46(38)53)22-25-47(58)48-39(35-61-62(52(2,3)4,42-18-11-7-12-19-42)43-20-13-8-14-21-43)31-44-49(45(48)34-56)51(60)55(50(44)59)40-26-28-54(29-27-40)33-37-16-9-6-10-17-37/h6-14,16-21,23-24,30,32,40,44-45,47,49,56-58H,5,15,22,25-29,31,33-35H2,1-4H3/b36-30+/t44-,45+,47-,49-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 875.62 g/mol, XLogP of 8.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).