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

C51H56N2O6Si — CID 23974284

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

(3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23974284) has the molecular formula C51H56N2O6Si and a molecular weight of 821.10 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23974284
• Molecular Formula: C51H56N2O6Si
• Molecular Weight: 821.10 g/mol
• Exact Mass: 820.39
• IUPAC Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C51H56N2O6Si/c1-5-35(31-36-17-15-16-24-45(36)55)25-30-46(56)47-37(34-59-60(51(2,3)4,41-20-11-7-12-21-41)42-22-13-8-14-23-42)32-43-48(44(47)33-54)50(58)53(49(43)57)40-28-26-39(27-29-40)52-38-18-9-6-10-19-38/h6-24,26-29,31,43-44,46,48,52,54-56H,5,25,30,32-34H2,1-4H3/b35-31+/t43-,44+,46-,48-/m1/s1
• InChIKey: PFVRBRJMWPYVOB-OWPSIMNGSA-N
• XLogP: 8.76
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.10
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
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-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23974284) is (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO.

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

The InChIKey is PFVRBRJMWPYVOB-OWPSIMNGSA-N. The full InChI is InChI=1S/C51H56N2O6Si/c1-5-35(31-36-17-15-16-24-45(36)55)25-30-46(56)47-37(34-59-60(51(2,3)4,41-20-11-7-12-21-41)42-22-13-8-14-23-42)32-43-48(44(47)33-54)50(58)53(49(43)57)40-28-26-39(27-29-40)52-38-18-9-6-10-19-38/h6-24,26-29,31,43-44,46,48,52,54-56H,5,25,30,32-34H2,1-4H3/b35-31+/t43-,44+,46-,48-/m1/s1.

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

(3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 821.10 g/mol, XLogP of 8.76, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23974284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).