[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate

C37H42O5 — CID 154693955

About [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate (PubChem CID 154693955) has the molecular formula C37H42O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate
• PubChem CID: 154693955
• Molecular Formula: C37H42O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.30
• IUPAC Name: [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate
• SMILES: Cc1ccc(C#Cc2ccc3cc(C(=O)OC[C@]4(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)ccc3c2)cc1
• InChI: InChI=1S/C37H42O5/c1-25(2)18-30(19-26(3)4)13-15-34-22-37(23-38,42-36(34)40)24-41-35(39)33-17-16-31-20-29(12-14-32(31)21-33)11-10-28-8-6-27(5)7-9-28/h6-9,12,14-17,20-21,25-26,30,38H,13,18-19,22-24H2,1-5H3/b34-15+/t37-/m1/s1
• InChIKey: VBQMATQVIHIVDH-JFGPNMFKSA-N
• XLogP: 7.41
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate?

The IUPAC name of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate (CID 154693955) is [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate.

What is the SMILES notation for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate?

The canonical SMILES for [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate is Cc1ccc(C#Cc2ccc3cc(C(=O)OC[C@]4(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)ccc3c2)cc1.

What is the InChIKey of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate?

The InChIKey is VBQMATQVIHIVDH-JFGPNMFKSA-N. The full InChI is InChI=1S/C37H42O5/c1-25(2)18-30(19-26(3)4)13-15-34-22-37(23-38,42-36(34)40)24-41-35(39)33-17-16-31-20-29(12-14-32(31)21-33)11-10-28-8-6-27(5)7-9-28/h6-9,12,14-17,20-21,25-26,30,38H,13,18-19,22-24H2,1-5H3/b34-15+/t37-/m1/s1.

What are the key properties of [(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate?

[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 154693955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).