decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C31H39NO4 — CID 98324049

About decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98324049) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 98324049
• Molecular Formula: C31H39NO4
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.29
• IUPAC Name: decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1
• InChI: InChI=1S/C31H39NO4/c1-2-3-4-5-6-7-8-12-20-36-31(35)25-16-13-17-26(21-25)32-29(33)27-19-18-24(22-28(27)30(32)34)23-14-10-9-11-15-23/h9-11,13-17,21,24,27-28H,2-8,12,18-20,22H2,1H3/t24-,27-,28+/m1/s1
• InChIKey: AIXOHVGPXAYSGE-RTVRTQBESA-N
• XLogP: 7.06
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98324049) is decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1.

What is the InChIKey of decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is AIXOHVGPXAYSGE-RTVRTQBESA-N. The full InChI is InChI=1S/C31H39NO4/c1-2-3-4-5-6-7-8-12-20-36-31(35)25-16-13-17-26(21-25)32-29(33)27-19-18-24(22-28(27)30(32)34)23-14-10-9-11-15-23/h9-11,13-17,21,24,27-28H,2-8,12,18-20,22H2,1H3/t24-,27-,28+/m1/s1.

What are the key properties of decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 489.66 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98324049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).