(3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H35NO5Si — CID 10529200

About (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10529200) has the molecular formula C28H35NO5Si and a molecular weight of 493.68 g/mol. Its IUPAC name is (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 10529200
• Molecular Formula: C28H35NO5Si
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.23
• IUPAC Name: (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: COc1ccc(OC)c([C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1
• InChI: InChI=1S/C28H35NO5Si/c1-28(2,3)35(6,7)34-20-16-22(21-15-19(32-4)13-14-24(21)33-5)25-23(17-20)26(30)29(27(25)31)18-11-9-8-10-12-18/h8-16,22-23,25H,17H2,1-7H3/t22-,23-,25+/m1/s1
• InChIKey: IJPPEYFMVIQXBN-OYRHQHFDSA-N
• XLogP: 5.90
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10529200) is (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(OC)c([C@H]2C=C(O[Si](C)(C)C(C)(C)C)C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1.

What is the InChIKey of (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is IJPPEYFMVIQXBN-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H35NO5Si/c1-28(2,3)35(6,7)34-20-16-22(21-15-19(32-4)13-14-24(21)33-5)25-23(17-20)26(30)29(27(25)31)18-11-9-8-10-12-18/h8-16,22-23,25H,17H2,1-7H3/t22-,23-,25+/m1/s1.

What are the key properties of (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 493.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(2,5-dimethoxyphenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10529200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).