(5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C29H27NO6 — CID 41031139

About (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41031139) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 41031139
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O
• InChI: InChI=1S/C29H27NO6/c1-3-35-24-15-19(9-11-22(24)31)26-25(27(32)20-10-12-23-21(14-20)13-17(2)36-23)28(33)29(34)30(26)16-18-7-5-4-6-8-18/h4-12,14-15,17,26,31-32H,3,13,16H2,1-2H3/t17-,26+/m1/s1
• InChIKey: QNPMWDMEWQAQPR-QUGAMOGWSA-N
• XLogP: 4.74
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.74
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)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 41031139) is (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O.

What is the InChIKey of (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is QNPMWDMEWQAQPR-QUGAMOGWSA-N. The full InChI is InChI=1S/C29H27NO6/c1-3-35-24-15-19(9-11-22(24)31)26-25(27(32)20-10-12-23-21(14-20)13-17(2)36-23)28(33)29(34)30(26)16-18-7-5-4-6-8-18/h4-12,14-15,17,26,31-32H,3,13,16H2,1-2H3/t17-,26+/m1/s1.

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

(5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 485.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).