3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid

C15H18O8 — CID 171114881

IUPAC3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
SMILESCC(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C15H18O8/c1-7(16)12(8-5-3-2-4-6-8)22-15-11(19)9(17)10(18)13(23-15)14(20)21/h2-6,9-13,15,17-19H,1H3,(H,20,21)
InChIKeyKSHAJGOAURXZNB-UHFFFAOYSA-N
MW326.30 g/mol
LogP-0.77
Rot. Bonds5

About 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid (PubChem CID 171114881) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
PubChem CID171114881
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
SMILESCC(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C15H18O8/c1-7(16)12(8-5-3-2-4-6-8)22-15-11(19)9(17)10(18)13(23-15)14(20)21/h2-6,9-13,15,17-19H,1H3,(H,20,21)
InChIKeyKSHAJGOAURXZNB-UHFFFAOYSA-N
XLogP-0.77
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115072
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115014
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid (CID 171114881) is 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid is CC(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid?
The InChIKey is KSHAJGOAURXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-7(16)12(8-5-3-2-4-6-8)22-15-11(19)9(17)10(18)13(23-15)14(20)21/h2-6,9-13,15,17-19H,1H3,(H,20,21).
What are the key properties of 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of -0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 171114881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).