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

C31H33NO7 — CID 1033613

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

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 1033613) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 1033613
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H33NO7/c1-18(2)11-13-38-25-10-7-20(16-26(25)36-4)28-27(30(34)31(35)32(28)17-23-6-5-12-37-23)29(33)21-8-9-24-22(15-21)14-19(3)39-24/h5-10,12,15-16,18-19,28,33H,11,13-14,17H2,1-4H3/t19-,28+/m1/s1
• InChIKey: HBKHWPGRZRGJNL-GDJIYFAZSA-N
• XLogP: 5.66
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 1033613) is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C.

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

The InChIKey is HBKHWPGRZRGJNL-GDJIYFAZSA-N. The full InChI is InChI=1S/C31H33NO7/c1-18(2)11-13-38-25-10-7-20(16-26(25)36-4)28-27(30(34)31(35)32(28)17-23-6-5-12-37-23)29(33)21-8-9-24-22(15-21)14-19(3)39-24/h5-10,12,15-16,18-19,28,33H,11,13-14,17H2,1-4H3/t19-,28+/m1/s1.

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

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 531.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1033613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).