(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C26H25NO10 — CID 97037742

About (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 97037742) has the molecular formula C26H25NO10 and a molecular weight of 511.48 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 97037742
• Molecular Formula: C26H25NO10
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.15
• IUPAC Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c2c1OCO2
• InChI: InChI=1S/C26H25NO10/c1-31-18-9-15(23(32-2)25-24(18)36-12-37-25)20-19(21(28)13-5-6-16-17(8-13)35-11-34-16)22(29)26(30)27(20)10-14-4-3-7-33-14/h5-6,8-9,14,20,28H,3-4,7,10-12H2,1-2H3/t14-,20+/m0/s1
• InChIKey: IVMUAJDKOWPHMT-VBKZILBWSA-N
• XLogP: 2.76
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 97037742) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c2c1OCO2.

What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The InChIKey is IVMUAJDKOWPHMT-VBKZILBWSA-N. The full InChI is InChI=1S/C26H25NO10/c1-31-18-9-15(23(32-2)25-24(18)36-12-37-25)20-19(21(28)13-5-6-16-17(8-13)35-11-34-16)22(29)26(30)27(20)10-14-4-3-7-33-14/h5-6,8-9,14,20,28H,3-4,7,10-12H2,1-2H3/t14-,20+/m0/s1.

What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 511.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 97037742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).