(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C32H23ClN2O6 — CID 124894906

About (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 124894906) has the molecular formula C32H23ClN2O6 and a molecular weight of 567.00 g/mol. Its IUPAC name is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 124894906
• Molecular Formula: C32H23ClN2O6
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.12
• IUPAC Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C32H23ClN2O6/c33-21-8-6-19(7-9-21)30(37)28-27-26(23-16-20(12-13-34(23)28)29(36)18-4-2-1-3-5-18)31(38)35(32(27)39)22-10-11-24-25(17-22)41-15-14-40-24/h1-13,16-17,23,26-28H,14-15H2/t23-,26+,27-,28+/m1/s1
• InChIKey: VUSMFJZPRSWYPA-COMWGTSQSA-N
• XLogP: 4.49
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 124894906) is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1.

What is the InChIKey of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is VUSMFJZPRSWYPA-COMWGTSQSA-N. The full InChI is InChI=1S/C32H23ClN2O6/c33-21-8-6-19(7-9-21)30(37)28-27-26(23-16-20(12-13-34(23)28)29(36)18-4-2-1-3-5-18)31(38)35(32(27)39)22-10-11-24-25(17-22)41-15-14-40-24/h1-13,16-17,23,26-28H,14-15H2/t23-,26+,27-,28+/m1/s1.

What are the key properties of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 567.00 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 124894906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).