[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate

C40H50O6 — CID 154693584

About [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate (PubChem CID 154693584) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate.

Molecular Properties

• Compound Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
• PubChem CID: 154693584
• Molecular Formula: C40H50O6
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.36
• IUPAC Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
• SMILES: CC[C@@](C)(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OC[C@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
• InChI: InChI=1S/C40H50O6/c1-8-39(7,24-35-22-34-21-31(16-18-36(34)45-35)14-13-30-11-9-29(6)10-12-30)38(43)44-26-40(25-41)23-33(37(42)46-40)17-15-32(19-27(2)3)20-28(4)5/h9-12,16-18,21-22,27-28,32,41H,8,15,19-20,23-26H2,1-7H3/b33-17+/t39-,40+/m0/s1
• InChIKey: NTQHQZPMBDVPKX-ZQHAXNIBSA-N
• XLogP: 8.35
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate?

The IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate (CID 154693584) is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate.

What is the SMILES notation for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate?

The canonical SMILES for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate is CC[C@@](C)(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OC[C@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1.

What is the InChIKey of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate?

The InChIKey is NTQHQZPMBDVPKX-ZQHAXNIBSA-N. The full InChI is InChI=1S/C40H50O6/c1-8-39(7,24-35-22-34-21-31(16-18-36(34)45-35)14-13-30-11-9-29(6)10-12-30)38(43)44-26-40(25-41)23-33(37(42)46-40)17-15-32(19-27(2)3)20-28(4)5/h9-12,16-18,21-22,27-28,32,41H,8,15,19-20,23-26H2,1-7H3/b33-17+/t39-,40+/m0/s1.

What are the key properties of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate?

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate has a molecular weight of 626.83 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S)-2-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate is sourced from PubChem (CID 154693584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).