[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate

C12H16O4 — CID 15668336

IUPAC[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
SMILESCOc1ccc([C@@H](CO)COC(C)=O)cc1
InChIInChI=1S/C12H16O4/c1-9(14)16-8-11(7-13)10-3-5-12(15-2)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyZHQQDZCBYXMOLL-NSHDSACASA-N
MW224.26 g/mol
LogP1.33
Rot. Bonds5

About [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate

[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate (PubChem CID 15668336) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
PubChem CID15668336
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
SMILESCOc1ccc([C@@H](CO)COC(C)=O)cc1
InChIInChI=1S/C12H16O4/c1-9(14)16-8-11(7-13)10-3-5-12(15-2)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyZHQQDZCBYXMOLL-NSHDSACASA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-3-hydroxypropyl] acetate
CID 66718437
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
[(2R)-2-(2,4-dimethoxyphenyl)-3-hydroxypropyl] acetate
CID 54545892
3-amino-2-(4-methoxyphenyl)propan-1-ol
CID 75251632
(2S)-3-amino-2-(4-methoxyphenyl)propan-1-ol
CID 46911827
3-(3-methoxyphenoxy)-2-(4-methoxyphenyl)propan-1-ol
CID 117244947
[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl] acetate
CID 11323292
[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium
CID 6329331
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate?
The IUPAC name of [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate (CID 15668336) is [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate?
The canonical SMILES for [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate is COc1ccc([C@@H](CO)COC(C)=O)cc1.
What is the InChIKey of [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate?
The InChIKey is ZHQQDZCBYXMOLL-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4/c1-9(14)16-8-11(7-13)10-3-5-12(15-2)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate?
[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate is sourced from PubChem (CID 15668336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).