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

C46H59NO6Si — CID 23974291

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

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23974291) has the molecular formula C46H59NO6Si and a molecular weight of 750.07 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23974291
• Molecular Formula: C46H59NO6Si
• Molecular Weight: 750.07 g/mol
• Exact Mass: 749.41
• IUPAC Name: (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C46H59NO6Si/c1-5-17-32(28-33-18-15-16-25-40(33)49)26-27-41(50)42-34(29-38-43(39(42)30-48)45(52)47(44(38)51)35-19-9-6-10-20-35)31-53-54(46(2,3)4,36-21-11-7-12-22-36)37-23-13-8-14-24-37/h7-8,11-16,18,21-25,28,35,38-39,41,43,48-50H,5-6,9-10,17,19-20,26-27,29-31H2,1-4H3/b32-28+/t38-,39+,41-,43-/m1/s1
• InChIKey: DDENOQYSWRROEL-YSVQAXRLSA-N
• XLogP: 7.54
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.07
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23974291) is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO.

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

The InChIKey is DDENOQYSWRROEL-YSVQAXRLSA-N. The full InChI is InChI=1S/C46H59NO6Si/c1-5-17-32(28-33-18-15-16-25-40(33)49)26-27-41(50)42-34(29-38-43(39(42)30-48)45(52)47(44(38)51)35-19-9-6-10-20-35)31-53-54(46(2,3)4,36-21-11-7-12-22-36)37-23-13-8-14-24-37/h7-8,11-16,18,21-25,28,35,38-39,41,43,48-50H,5-6,9-10,17,19-20,26-27,29-31H2,1-4H3/b32-28+/t38-,39+,41-,43-/m1/s1.

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

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 750.07 g/mol, XLogP of 7.54, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23974291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).