2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C21H34O6 — CID 175593103

IUPAC2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(O)C(O)CO)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O6/c1-12(19(26)27-11-17(24)16(23)10-22)13-8-14(20(2,3)4)18(25)15(9-13)21(5,6)7/h8-9,12,16-17,22-25H,10-11H2,1-7H3
InChIKeyJXHLJVQGKSEJGM-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.35
Rot. Bonds6

About 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 175593103) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID175593103
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(O)C(O)CO)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O6/c1-12(19(26)27-11-17(24)16(23)10-22)13-8-14(20(2,3)4)18(25)15(9-13)21(5,6)7/h8-9,12,16-17,22-25H,10-11H2,1-7H3
InChIKeyJXHLJVQGKSEJGM-UHFFFAOYSA-N
XLogP2.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 171477753
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
CID 175451687
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane
CID 143139856
(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol
CID 11628737
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 175593103) is 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C(=O)OCC(O)C(O)CO)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is JXHLJVQGKSEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-12(19(26)27-11-17(24)16(23)10-22)13-8-14(20(2,3)4)18(25)15(9-13)21(5,6)7/h8-9,12,16-17,22-25H,10-11H2,1-7H3.
What are the key properties of 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 382.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 175593103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).