(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C29H25NO10 — CID 98085442

About (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98085442) has the molecular formula C29H25NO10 and a molecular weight of 547.52 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98085442
• Molecular Formula: C29H25NO10
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.15
• IUPAC Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
• InChI: InChI=1S/C29H25NO10/c1-34-22-10-17(11-23(35-2)28(22)36-3)25-24(26(31)16-5-7-19-21(9-16)40-14-38-19)27(32)29(33)30(25)12-15-4-6-18-20(8-15)39-13-37-18/h4-11,25,31H,12-14H2,1-3H3/t25-/m1/s1
• InChIKey: NUCAMGUCUYXAJT-RUZDIDTESA-N
• XLogP: 3.79
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	3.79
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]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98085442) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC.

What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NUCAMGUCUYXAJT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25NO10/c1-34-22-10-17(11-23(35-2)28(22)36-3)25-24(26(31)16-5-7-19-21(9-16)40-14-38-19)27(32)29(33)30(25)12-15-4-6-18-20(8-15)39-13-37-18/h4-11,25,31H,12-14H2,1-3H3/t25-/m1/s1.

What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.52 g/mol, XLogP of 3.79, 7 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]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98085442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).