(5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H27NO10 — CID 98085498

About (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98085498) has the molecular formula C30H27NO10 and a molecular weight of 561.54 g/mol. Its IUPAC name is (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98085498
• Molecular Formula: C30H27NO10
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.16
• IUPAC Name: (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
• InChI: InChI=1S/C30H27NO10/c1-35-23-12-18(13-24(36-2)29(23)37-3)26-25(27(32)17-5-7-19-22(11-17)39-9-8-38-19)28(33)30(34)31(26)14-16-4-6-20-21(10-16)41-15-40-20/h4-7,10-13,26,32H,8-9,14-15H2,1-3H3/t26-/m1/s1
• InChIKey: LINRMCMSFBFQKD-AREMUKBSSA-N
• XLogP: 3.83
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	3.83
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)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98085498) is (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC.

What is the InChIKey of (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LINRMCMSFBFQKD-AREMUKBSSA-N. The full InChI is InChI=1S/C30H27NO10/c1-35-23-12-18(13-24(36-2)29(23)37-3)26-25(27(32)17-5-7-19-22(11-17)39-9-8-38-19)28(33)30(34)31(26)14-16-4-6-20-21(10-16)41-15-40-20/h4-7,10-13,26,32H,8-9,14-15H2,1-3H3/t26-/m1/s1.

What are the key properties of (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 561.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98085498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).