ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate

C14H18O4 — CID 166438307

IUPACethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12-13,16H,3,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyUAYAADJEQHGYAW-CHWSQXEVSA-N
MW250.29 g/mol
LogP1.67
Rot. Bonds6

About ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate

ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate (PubChem CID 166438307) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
PubChem CID166438307
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12-13,16H,3,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyUAYAADJEQHGYAW-CHWSQXEVSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11771185
ethyl 2-hydroxy-3-phenylpentanoate
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1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate?
The IUPAC name of ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate (CID 166438307) is ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate.
What is the SMILES notation for ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate?
The canonical SMILES for ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate is CCOC(=O)[C@H](O)[C@H](CC(C)=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate?
The InChIKey is UAYAADJEQHGYAW-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12-13,16H,3,9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate?
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate has a molecular weight of 250.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate is sourced from PubChem (CID 166438307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).