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

C42H56O6 — CID 154693526

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

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 154693526) has the molecular formula C42H56O6 and a molecular weight of 656.90 g/mol. Its IUPAC name is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 154693526
• Molecular Formula: C42H56O6
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.41
• IUPAC Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate
• SMILES: Cc1ccc(CCc2ccc3oc(CC4(C(=O)OC[C@]5(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O5)CCCCC4)cc3c2)cc1
• InChI: InChI=1S/C42H56O6/c1-29(2)21-34(22-30(3)4)15-17-35-25-42(27-43,48-39(35)44)28-46-40(45)41(19-7-6-8-20-41)26-37-24-36-23-33(16-18-38(36)47-37)14-13-32-11-9-31(5)10-12-32/h9-12,16-18,23-24,29-30,34,43H,6-8,13-15,19-22,25-28H2,1-5H3/b35-17+/t42-/m1/s1
• InChIKey: GAXJJMXRINHXNE-QPAJCISUSA-N
• XLogP: 9.27
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	9.27
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 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate (CID 154693526) is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate is Cc1ccc(CCc2ccc3oc(CC4(C(=O)OC[C@]5(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O5)CCCCC4)cc3c2)cc1.

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

The InChIKey is GAXJJMXRINHXNE-QPAJCISUSA-N. The full InChI is InChI=1S/C42H56O6/c1-29(2)21-34(22-30(3)4)15-17-35-25-42(27-43,48-39(35)44)28-46-40(45)41(19-7-6-8-20-41)26-37-24-36-23-33(16-18-38(36)47-37)14-13-32-11-9-31(5)10-12-32/h9-12,16-18,23-24,29-30,34,43H,6-8,13-15,19-22,25-28H2,1-5H3/b35-17+/t42-/m1/s1.

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

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 656.90 g/mol, XLogP of 9.27, 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 1-[[5-[2-(4-methylphenyl)ethyl]-1-benzofuran-2-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154693526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).