4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid

C25H36O5SSi — CID 139913438

IUPAC4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(SC[Si](C)(C)c2ccco2)cc(C(C)(C)C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C25H36O5SSi/c1-24(2,3)18-14-17(31-16-32(7,8)22-10-9-13-29-22)15-19(25(4,5)6)23(18)30-21(28)12-11-20(26)27/h9-10,13-15H,11-12,16H2,1-8H3,(H,26,27)
InChIKeyWLPVYHMJPIQNFB-UHFFFAOYSA-N
MW476.71 g/mol
LogP5.89
Rot. Bonds8

About 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid

4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid (PubChem CID 139913438) has the molecular formula C25H36O5SSi and a molecular weight of 476.71 g/mol. Its IUPAC name is 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid
PubChem CID139913438
Molecular FormulaC25H36O5SSi
Molecular Weight476.71 g/mol
Exact Mass476.21
IUPAC Name4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(SC[Si](C)(C)c2ccco2)cc(C(C)(C)C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C25H36O5SSi/c1-24(2,3)18-14-17(31-16-32(7,8)22-10-9-13-29-22)15-19(25(4,5)6)23(18)30-21(28)12-11-20(26)27/h9-10,13-15H,11-12,16H2,1-8H3,(H,26,27)
InChIKeyWLPVYHMJPIQNFB-UHFFFAOYSA-N
XLogP5.89
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
CID 142183235
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2-[[4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 161186347
5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
CID 25095085
[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate
CID 139913443
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
CID 70583742
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
CID 131751495
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
CID 89228524

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid (CID 139913438) is 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid is CC(C)(C)c1cc(SC[Si](C)(C)c2ccco2)cc(C(C)(C)C)c1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid?
The InChIKey is WLPVYHMJPIQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5SSi/c1-24(2,3)18-14-17(31-16-32(7,8)22-10-9-13-29-22)15-19(25(4,5)6)23(18)30-21(28)12-11-20(26)27/h9-10,13-15H,11-12,16H2,1-8H3,(H,26,27).
What are the key properties of 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid?
4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 476.71 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139913438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).