3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid

C11H10O6 — CID 91042955

IUPAC3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
SMILESCC(=O)OC(O)(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O6/c1-7(12)17-11(16,9(13)10(14)15)8-5-3-2-4-6-8/h2-6,16H,1H3,(H,14,15)
InChIKeyLNFKNXVXGLCVDF-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.05
Rot. Bonds4

About 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid

3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid (PubChem CID 91042955) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
PubChem CID91042955
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
SMILESCC(=O)OC(O)(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O6/c1-7(12)17-11(16,9(13)10(14)15)8-5-3-2-4-6-8/h2-6,16H,1H3,(H,14,15)
InChIKeyLNFKNXVXGLCVDF-UHFFFAOYSA-N
XLogP0.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
2-acetyloxy-2-hydroxy-2-(4-hydroxyphenyl)acetic acid
CID 141345171
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
(2,3-diamino-1,1,1-triphenylpropan-2-yl) acetate
CID 141429287
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
2-(1,1-dichloroethoxy)-2-hydroxy-1,2-diphenylethanone
CID 70447241
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid?
The IUPAC name of 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid (CID 91042955) is 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid?
The canonical SMILES for 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid is CC(=O)OC(O)(C(=O)C(=O)O)c1ccccc1.
What is the InChIKey of 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid?
The InChIKey is LNFKNXVXGLCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-7(12)17-11(16,9(13)10(14)15)8-5-3-2-4-6-8/h2-6,16H,1H3,(H,14,15).
What are the key properties of 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid?
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid has a molecular weight of 238.19 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 91042955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).