3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid

C15H18O9 — CID 131836225

IUPAC3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
SMILESCC(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1
InChIInChI=1S/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)
InChIKeyVNZYZHRINANJBQ-UHFFFAOYSA-N
MW342.30 g/mol
LogP-1.07
Rot. Bonds4

About 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid (PubChem CID 131836225) has the molecular formula C15H18O9 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
PubChem CID131836225
Molecular FormulaC15H18O9
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Name3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
SMILESCC(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1
InChIInChI=1S/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)
InChIKeyVNZYZHRINANJBQ-UHFFFAOYSA-N
XLogP-1.07
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate
CID 74603326
3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid
CID 162990832
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
benzyl (2R,3S,4S,5S,6S)-6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 95710409
benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 46782028
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
CID 53477719
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
CID 126968732
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
CID 171114881

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid (CID 131836225) is 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid is CC(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid?
The InChIKey is VNZYZHRINANJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21).
What are the key properties of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of -1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).