(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C33H35N2O6+ — CID 9497998

About (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 9497998) has the molecular formula C33H35N2O6+ and a molecular weight of 555.65 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 9497998
• Molecular Formula: C33H35N2O6+
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.25
• IUPAC Name: (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C33H34N2O6/c1-22-19-25-20-24(11-12-28(25)40-22)31(36)29-30(23-7-5-10-27(21-23)41-26-8-3-2-4-9-26)35(33(38)32(29)37)14-6-13-34-15-17-39-18-16-34/h2-5,7-12,20-22,30,36H,6,13-19H2,1H3/p+1/t22-,30+/m1/s1
• InChIKey: OUTNSWVZHARXNQ-RCRUUEGKSA-O
• XLogP: 3.53
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 9497998) is (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1.

What is the InChIKey of (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is OUTNSWVZHARXNQ-RCRUUEGKSA-O. The full InChI is InChI=1S/C33H34N2O6/c1-22-19-25-20-24(11-12-28(25)40-22)31(36)29-30(23-7-5-10-27(21-23)41-26-8-3-2-4-9-26)35(33(38)32(29)37)14-6-13-34-15-17-39-18-16-34/h2-5,7-12,20-22,30,36H,6,13-19H2,1H3/p+1/t22-,30+/m1/s1.

What are the key properties of (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 9497998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).