(4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane

C32H44O4 — CID 143107319

About (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane

(4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 143107319) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

• Compound Name: (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane
• PubChem CID: 143107319
• Molecular Formula: C32H44O4
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.32
• IUPAC Name: (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane
• SMILES: CCC1(/C=C/c2ccc(C(CC)(CC)c3ccc(OC[C@@H]4CCOC(C)(C)O4)c(C)c3)cc2C)CO1
• InChI: InChI=1S/C32H44O4/c1-8-31(22-35-31)17-15-25-11-12-26(19-23(25)4)32(9-2,10-3)27-13-14-29(24(5)20-27)33-21-28-16-18-34-30(6,7)36-28/h11-15,17,19-20,28H,8-10,16,18,21-22H2,1-7H3/b17-15+/t28-,31?/m0/s1
• InChIKey: ZHXQUWQKULNJGX-JETIKWITSA-N
• XLogP: 7.52
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane?

The IUPAC name of (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane (CID 143107319) is (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane.

What is the SMILES notation for (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane?

The canonical SMILES for (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane is CCC1(/C=C/c2ccc(C(CC)(CC)c3ccc(OC[C@@H]4CCOC(C)(C)O4)c(C)c3)cc2C)CO1.

What is the InChIKey of (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane?

The InChIKey is ZHXQUWQKULNJGX-JETIKWITSA-N. The full InChI is InChI=1S/C32H44O4/c1-8-31(22-35-31)17-15-25-11-12-26(19-23(25)4)32(9-2,10-3)27-13-14-29(24(5)20-27)33-21-28-16-18-34-30(6,7)36-28/h11-15,17,19-20,28H,8-10,16,18,21-22H2,1-7H3/b17-15+/t28-,31?/m0/s1.

What are the key properties of (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane?

(4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 492.70 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[3-[4-[(E)-2-(2-ethyloxiran-2-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 143107319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).