ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate

C15H22O4 — CID 101157464

IUPACethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
SMILESCCOC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-4-19-15(18)11(3)13(16)10(2)14(17)12-8-6-5-7-9-12/h5-11,13-14,16-17H,4H2,1-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyXMXNJKYCZNYUMU-OXHZDVMGSA-N
MW266.34 g/mol
LogP1.92
Rot. Bonds6

About ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate

ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate (PubChem CID 101157464) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
PubChem CID101157464
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
SMILESCCOC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-4-19-15(18)11(3)13(16)10(2)14(17)12-8-6-5-7-9-12/h5-11,13-14,16-17H,4H2,1-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyXMXNJKYCZNYUMU-OXHZDVMGSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2S,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenyl-5-triethylsilyloxypentanoate
CID 132570563
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate?
The IUPAC name of ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate (CID 101157464) is ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate is CCOC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate?
The InChIKey is XMXNJKYCZNYUMU-OXHZDVMGSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-19-15(18)11(3)13(16)10(2)14(17)12-8-6-5-7-9-12/h5-11,13-14,16-17H,4H2,1-3H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate?
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate has a molecular weight of 266.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 101157464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).