(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate

C28H38O8S — CID 57205209

IUPAC(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
SMILESCC(C)(C)c1cc(O)ccc1OC(=O)CC(CO)SC(CO)CC(=O)Oc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C28H38O8S/c1-27(2,3)21-11-17(31)7-9-23(21)35-25(33)13-19(15-29)37-20(16-30)14-26(34)36-24-10-8-18(32)12-22(24)28(4,5)6/h7-12,19-20,29-32H,13-16H2,1-6H3
InChIKeyYZXJAFCWSGAQSD-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.44
Rot. Bonds10

About (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate

(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate (PubChem CID 57205209) has the molecular formula C28H38O8S and a molecular weight of 534.67 g/mol. Its IUPAC name is (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
PubChem CID57205209
Molecular FormulaC28H38O8S
Molecular Weight534.67 g/mol
Exact Mass534.23
IUPAC Name(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
SMILESCC(C)(C)c1cc(O)ccc1OC(=O)CC(CO)SC(CO)CC(=O)Oc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C28H38O8S/c1-27(2,3)21-11-17(31)7-9-23(21)35-25(33)13-19(15-29)37-20(16-30)14-26(34)36-24-10-8-18(32)12-22(24)28(4,5)6/h7-12,19-20,29-32H,13-16H2,1-6H3
InChIKeyYZXJAFCWSGAQSD-UHFFFAOYSA-N
XLogP4.44
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid
CID 175480800
(2-tert-butyl-4-hydroxyphenoxy)boronic acid
CID 142796118
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol
CID 158686361
(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
CID 70364334
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
CID 57181629
4-aminosulfanyl-3-tert-butylphenol
CID 141059626
3-tert-butyl-4-methylphenol
CID 13130216

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate?
The IUPAC name of (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate (CID 57205209) is (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate.
What is the SMILES notation for (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate?
The canonical SMILES for (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate is CC(C)(C)c1cc(O)ccc1OC(=O)CC(CO)SC(CO)CC(=O)Oc1ccc(O)cc1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate?
The InChIKey is YZXJAFCWSGAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8S/c1-27(2,3)21-11-17(31)7-9-23(21)35-25(33)13-19(15-29)37-20(16-30)14-26(34)36-24-10-8-18(32)12-22(24)28(4,5)6/h7-12,19-20,29-32H,13-16H2,1-6H3.
What are the key properties of (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate?
(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate has a molecular weight of 534.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate is sourced from PubChem (CID 57205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).