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

C30H31NO6 — CID 41081544

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

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41081544) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41081544
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C30H31NO6/c1-3-4-5-13-35-23-9-6-8-20(17-23)27-26(29(33)30(34)31(27)18-24-10-7-14-36-24)28(32)21-11-12-25-22(16-21)15-19(2)37-25/h6-12,14,16-17,19,27,32H,3-5,13,15,18H2,1-2H3/t19-,27-/m0/s1
• InChIKey: AMNFSNAOCTYPLR-PPHZAIPVSA-N
• XLogP: 5.79
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.79
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': 'Aliphatic_long_chain', '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-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 41081544) is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1.

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

The InChIKey is AMNFSNAOCTYPLR-PPHZAIPVSA-N. The full InChI is InChI=1S/C30H31NO6/c1-3-4-5-13-35-23-9-6-8-20(17-23)27-26(29(33)30(34)31(27)18-24-10-7-14-36-24)28(32)21-11-12-25-22(16-21)15-19(2)37-25/h6-12,14,16-17,19,27,32H,3-5,13,15,18H2,1-2H3/t19-,27-/m0/s1.

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

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41081544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).