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

C31H44O6 — CID 154693653

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

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate (PubChem CID 154693653) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate.

Molecular Properties

• Compound Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate
• PubChem CID: 154693653
• Molecular Formula: C31H44O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.31
• IUPAC Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate
• SMILES: Cc1ccc2oc([C@@H](C)[C@H](C)C(=O)OC[C@]3(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O3)cc2c1
• InChI: InChI=1S/C31H44O6/c1-19(2)12-24(13-20(3)4)9-10-25-16-31(17-32,37-30(25)34)18-35-29(33)23(7)22(6)28-15-26-14-21(5)8-11-27(26)36-28/h8,10-11,14-15,19-20,22-24,32H,9,12-13,16-18H2,1-7H3/b25-10+/t22-,23-,31+/m0/s1
• InChIKey: RXJLHXRHAOYLTP-VLGXVRGTSA-N
• XLogP: 6.73
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.73
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 (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate?

The IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate (CID 154693653) is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate.

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

The canonical SMILES for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate is Cc1ccc2oc([C@@H](C)[C@H](C)C(=O)OC[C@]3(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O3)cc2c1.

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

The InChIKey is RXJLHXRHAOYLTP-VLGXVRGTSA-N. The full InChI is InChI=1S/C31H44O6/c1-19(2)12-24(13-20(3)4)9-10-25-16-31(17-32,37-30(25)34)18-35-29(33)23(7)22(6)28-15-26-14-21(5)8-11-27(26)36-28/h8,10-11,14-15,19-20,22-24,32H,9,12-13,16-18H2,1-7H3/b25-10+/t22-,23-,31+/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,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate?

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate has a molecular weight of 512.69 g/mol, XLogP of 6.73, 12 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,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate is sourced from PubChem (CID 154693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).