(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C30H31NO6 — CID 98278002

About (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 98278002) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 98278002
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C30H31NO6/c1-18(2)11-13-36-23-7-4-6-20(16-23)27-26(29(33)30(34)31(27)17-24-8-5-12-35-24)28(32)21-9-10-25-22(15-21)14-19(3)37-25/h4-10,12,15-16,18-19,27,32H,11,13-14,17H2,1-3H3/b28-26+/t19-,27+/m0/s1
• InChIKey: SVXQBIOFEBWELY-KXDYMIPJSA-N
• XLogP: 5.65
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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 (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 98278002) is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1.

What is the InChIKey of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is SVXQBIOFEBWELY-KXDYMIPJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-18(2)11-13-36-23-7-4-6-20(16-23)27-26(29(33)30(34)31(27)17-24-8-5-12-35-24)28(32)21-9-10-25-22(15-21)14-19(3)37-25/h4-10,12,15-16,18-19,27,32H,11,13-14,17H2,1-3H3/b28-26+/t19-,27+/m0/s1.

What are the key properties of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98278002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).