[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate

C15H20O5 — CID 134934696

IUPAC[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
SMILESCC(=O)OC[C@](C)(O)C[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H20O5/c1-11(16)19-10-15(3,18)9-14(20-12(2)17)13-7-5-4-6-8-13/h4-8,14,18H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyWNRNTVKKJPHCED-LSDHHAIUSA-N
MW280.32 g/mol
LogP2.00
Rot. Bonds6

About [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate

[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate (PubChem CID 134934696) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
PubChem CID134934696
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
SMILESCC(=O)OC[C@](C)(O)C[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H20O5/c1-11(16)19-10-15(3,18)9-14(20-12(2)17)13-7-5-4-6-8-13/h4-8,14,18H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyWNRNTVKKJPHCED-LSDHHAIUSA-N
XLogP2.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(1S)-1-phenylpentyl] acetate
CID 12651064
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
CID 67779035
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
benzhydryl acetate;hydrazine
CID 122610283
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate?
The IUPAC name of [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate (CID 134934696) is [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate.
What is the SMILES notation for [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate?
The canonical SMILES for [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate is CC(=O)OC[C@](C)(O)C[C@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate?
The InChIKey is WNRNTVKKJPHCED-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H20O5/c1-11(16)19-10-15(3,18)9-14(20-12(2)17)13-7-5-4-6-8-13/h4-8,14,18H,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate?
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate has a molecular weight of 280.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate is sourced from PubChem (CID 134934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).