6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H28O8 — CID 171115014

IUPAC6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(CCC=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H28O8/c1-20(2,3)12-8-6-11(7-9-12)13(5-4-10-21)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h6-10,13-17,19,22-24H,4-5H2,1-3H3,(H,25,26)
InChIKeyCWDFAHAXVAGIQF-UHFFFAOYSA-N
MW396.44 g/mol
LogP0.91
Rot. Bonds7

About 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115014) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115014
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(CCC=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C20H28O8/c1-20(2,3)12-8-6-11(7-9-12)13(5-4-10-21)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h6-10,13-17,19,22-24H,4-5H2,1-3H3,(H,25,26)
InChIKeyCWDFAHAXVAGIQF-UHFFFAOYSA-N
XLogP0.91
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
CID 171114881
6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115072
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 97302369
(2R,3S,4S,5S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523503
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
CID 131836225

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115014) is 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)c1ccc(C(CCC=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1.
What is the InChIKey of 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is CWDFAHAXVAGIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-20(2,3)12-8-6-11(7-9-12)13(5-4-10-21)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h6-10,13-17,19,22-24H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).