methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate

C12H14O5 — CID 101037708

IUPACmethyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
SMILESCOC(=O)[C@@H](OCc1ccccc1)OC(C)=O
InChIInChI=1S/C12H14O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyQWMVABLVQIZOGT-LBPRGKRZSA-N
MW238.24 g/mol
LogP1.27
Rot. Bonds5

About methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate

methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate (PubChem CID 101037708) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
PubChem CID101037708
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
SMILESCOC(=O)[C@@H](OCc1ccccc1)OC(C)=O
InChIInChI=1S/C12H14O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyQWMVABLVQIZOGT-LBPRGKRZSA-N
XLogP1.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
methoxymethylbenzene;methyl acetate
CID 54330728
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
CID 19748418
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate (CID 101037708) is methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate is COC(=O)[C@@H](OCc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate?
The InChIKey is QWMVABLVQIZOGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h3-7,12H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate?
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate has a molecular weight of 238.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate is sourced from PubChem (CID 101037708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).