[2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C29H39ClO5Si — CID 123416629

About [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 123416629) has the molecular formula C29H39ClO5Si and a molecular weight of 531.17 g/mol. Its IUPAC name is [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
• PubChem CID: 123416629
• Molecular Formula: C29H39ClO5Si
• Molecular Weight: 531.17 g/mol
• Exact Mass: 530.23
• IUPAC Name: [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
• SMILES: CC(=O)OCC1C=CCC(c2ccc(Cl)c(Cc3ccc(OCCO[Si](C)(C)C(C)(C)C)cc3)c2)O1
• InChI: InChI=1S/C29H39ClO5Si/c1-21(31)33-20-26-8-7-9-28(35-26)23-12-15-27(30)24(19-23)18-22-10-13-25(14-11-22)32-16-17-34-36(5,6)29(2,3)4/h7-8,10-15,19,26,28H,9,16-18,20H2,1-6H3
• InChIKey: OLEMAYQDKQKCMC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.17
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The IUPAC name of [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 123416629) is [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

What is the SMILES notation for [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The canonical SMILES for [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(c2ccc(Cl)c(Cc3ccc(OCCO[Si](C)(C)C(C)(C)C)cc3)c2)O1.

What is the InChIKey of [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

The InChIKey is OLEMAYQDKQKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO5Si/c1-21(31)33-20-26-8-7-9-28(35-26)23-12-15-27(30)24(19-23)18-22-10-13-25(14-11-22)32-16-17-34-36(5,6)29(2,3)4/h7-8,10-15,19,26,28H,9,16-18,20H2,1-6H3.

What are the key properties of [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?

[2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 531.17 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 123416629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).