[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate

C24H31Br2NO4 — CID 124723965

About [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate

[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate (PubChem CID 124723965) has the molecular formula C24H31Br2NO4 and a molecular weight of 557.32 g/mol. Its IUPAC name is [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate.

Molecular Properties

• Compound Name: [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
• PubChem CID: 124723965
• Molecular Formula: C24H31Br2NO4
• Molecular Weight: 557.32 g/mol
• Exact Mass: 555.06
• IUPAC Name: [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
• SMILES: CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1
• InChI: InChI=1S/C24H31Br2NO4/c1-2-3-4-5-6-7-8-9-22(28)31-17-12-10-16(11-13-17)27-23(29)18-14-20(25)21(26)15-19(18)24(27)30/h10-13,18-21H,2-9,14-15H2,1H3/t18-,19-,20+,21+/m1/s1
• InChIKey: XOSWUIPYHKIQSZ-CGXNFDGLSA-N
• XLogP: 6.16
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.32
LogP ≤ 5	6.16
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate?

The IUPAC name of [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate (CID 124723965) is [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate.

What is the SMILES notation for [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate?

The canonical SMILES for [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate?

The InChIKey is XOSWUIPYHKIQSZ-CGXNFDGLSA-N. The full InChI is InChI=1S/C24H31Br2NO4/c1-2-3-4-5-6-7-8-9-22(28)31-17-12-10-16(11-13-17)27-23(29)18-14-20(25)21(26)15-19(18)24(27)30/h10-13,18-21H,2-9,14-15H2,1H3/t18-,19-,20+,21+/m1/s1.

What are the key properties of [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate?

[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate has a molecular weight of 557.32 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate is sourced from PubChem (CID 124723965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).