ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate

C13H18O4 — CID 23239477

IUPACethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyRRJPOJBNAFGJHW-NEPJUHHUSA-N
MW238.28 g/mol
LogP1.42
Rot. Bonds6

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

ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate (PubChem CID 23239477) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
PubChem CID23239477
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyRRJPOJBNAFGJHW-NEPJUHHUSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
CID 11033134
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate?
The IUPAC name of ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate (CID 23239477) is ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate is CCOC(=O)C[C@H](O)C[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate?
The InChIKey is RRJPOJBNAFGJHW-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-17-13(16)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-7,11-12,14-15H,2,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate?
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate has a molecular weight of 238.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate is sourced from PubChem (CID 23239477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).