2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde

C26H36O2S2Si — CID 11145159

IUPAC2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](OCCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H36O2S2Si/c1-25(2,3)31(23-13-6-4-7-14-23,24-15-8-5-9-16-24)28-20-11-10-17-26(18-19-27)29-21-12-22-30-26/h4-9,13-16,19H,10-12,17-18,20-22H2,1-3H3
InChIKeyWWOPCQYHGZPWEQ-UHFFFAOYSA-N
MW472.79 g/mol
LogP5.89
Rot. Bonds10

About 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde

2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde (PubChem CID 11145159) has the molecular formula C26H36O2S2Si and a molecular weight of 472.79 g/mol. Its IUPAC name is 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde
PubChem CID11145159
Molecular FormulaC26H36O2S2Si
Molecular Weight472.79 g/mol
Exact Mass472.19
IUPAC Name2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](OCCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H36O2S2Si/c1-25(2,3)31(23-13-6-4-7-14-23,24-15-8-5-9-16-24)28-20-11-10-17-26(18-19-27)29-21-12-22-30-26/h4-9,13-16,19H,10-12,17-18,20-22H2,1-3H3
InChIKeyWWOPCQYHGZPWEQ-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde?
The IUPAC name of 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde (CID 11145159) is 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde is CC(C)(C)[Si](OCCCCC1(CC=O)SCCCS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde?
The InChIKey is WWOPCQYHGZPWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S2Si/c1-25(2,3)31(23-13-6-4-7-14-23,24-15-8-5-9-16-24)28-20-11-10-17-26(18-19-27)29-21-12-22-30-26/h4-9,13-16,19H,10-12,17-18,20-22H2,1-3H3.
What are the key properties of 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde?
2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde has a molecular weight of 472.79 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-dithian-2-yl]acetaldehyde is sourced from PubChem (CID 11145159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).