(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H23NO2 — CID 100871293

About (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 100871293) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 100871293
• Molecular Formula: C26H23NO2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.17
• IUPAC Name: (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H](c1ccccc1)CC[C@@H]2c1ccccc1
• InChI: InChI=1S/C26H23NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-15,21-24H,16-17H2/t21-,22-,23-,24+/m1/s1
• InChIKey: IITKUWJKNZQFKW-YCAMKHIRSA-N
• XLogP: 5.15
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 100871293) is (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H](c1ccccc1)CC[C@@H]2c1ccccc1.

What is the InChIKey of (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is IITKUWJKNZQFKW-YCAMKHIRSA-N. The full InChI is InChI=1S/C26H23NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-15,21-24H,16-17H2/t21-,22-,23-,24+/m1/s1.

What are the key properties of (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 100871293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).