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

C39H52O6 — CID 154693453

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

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate (PubChem CID 154693453) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate.

Molecular Properties

• Compound Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate
• PubChem CID: 154693453
• Molecular Formula: C39H52O6
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.38
• IUPAC Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate
• SMILES: Cc1ccc(CCc2ccc3oc(C[C@@H](C)C(=O)OC[C@]4(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)c(C)c3c2)cc1
• InChI: InChI=1S/C39H52O6/c1-25(2)18-32(19-26(3)4)14-16-33-22-39(23-40,45-38(33)42)24-43-37(41)28(6)20-36-29(7)34-21-31(15-17-35(34)44-36)13-12-30-10-8-27(5)9-11-30/h8-11,15-17,21,25-26,28,32,40H,12-14,18-20,22-24H2,1-7H3/b33-16+/t28-,39-/m1/s1
• InChIKey: FTDWUVNFKXMFBQ-ZDSULHCQSA-N
• XLogP: 8.26
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate?

The IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate (CID 154693453) is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate.

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

The canonical SMILES for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate is Cc1ccc(CCc2ccc3oc(C[C@@H](C)C(=O)OC[C@]4(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)c(C)c3c2)cc1.

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

The InChIKey is FTDWUVNFKXMFBQ-ZDSULHCQSA-N. The full InChI is InChI=1S/C39H52O6/c1-25(2)18-32(19-26(3)4)14-16-33-22-39(23-40,45-38(33)42)24-43-37(41)28(6)20-36-29(7)34-21-31(15-17-35(34)44-36)13-12-30-10-8-27(5)9-11-30/h8-11,15-17,21,25-26,28,32,40H,12-14,18-20,22-24H2,1-7H3/b33-16+/t28-,39-/m1/s1.

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

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate has a molecular weight of 616.84 g/mol, XLogP of 8.26, 15 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 (2R)-2-methyl-3-[3-methyl-5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 154693453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).