(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid

C12H10O6 — CID 87746936

IUPAC(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C12H10O6/c13-9(14)6-7-10(15)18-12(17)11(16)8-4-2-1-3-5-8/h1-7,11,16H,(H,13,14)/b7-6+/t11-/m1/s1
InChIKeyFXRWBVUSTOAEJD-XUIVZRPNSA-N
MW250.21 g/mol
LogP0.43
Rot. Bonds4

About (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid

(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid (PubChem CID 87746936) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
PubChem CID87746936
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C12H10O6/c13-9(14)6-7-10(15)18-12(17)11(16)8-4-2-1-3-5-8/h1-7,11,16H,(H,13,14)/b7-6+/t11-/m1/s1
InChIKeyFXRWBVUSTOAEJD-XUIVZRPNSA-N
XLogP0.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
bis[[(2R)-2-hydroxy-2-phenylacetyl]oxy]gallanyl 2-hydroxy-2-phenylacetate
CID 140596039
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
CID 76960503
chloromethyl 2-hydroxy-2-phenylacetate
CID 123324758
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
dibenzhydryl (E)-but-2-enedioate
CID 19073748
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid (CID 87746936) is (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC(=O)[C@H](O)c1ccccc1.
What is the InChIKey of (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is FXRWBVUSTOAEJD-XUIVZRPNSA-N. The full InChI is InChI=1S/C12H10O6/c13-9(14)6-7-10(15)18-12(17)11(16)8-4-2-1-3-5-8/h1-7,11,16H,(H,13,14)/b7-6+/t11-/m1/s1.
What are the key properties of (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid?
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 250.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 87746936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).