methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate

C12H14O4 — CID 125477072

IUPACmethyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
SMILESCOC(=O)[C@@H](OC(C)=O)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-8-6-4-5-7-10(8)11(12(14)15-3)16-9(2)13/h4-7,11H,1-3H3/t11-/m0/s1
InChIKeySRUPMNRTBLZYEZ-NSHDSACASA-N
MW222.24 g/mol
LogP1.77
Rot. Bonds3

About methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate

methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate (PubChem CID 125477072) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
PubChem CID125477072
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
SMILESCOC(=O)[C@@H](OC(C)=O)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-8-6-4-5-7-10(8)11(12(14)15-3)16-9(2)13/h4-7,11H,1-3H3/t11-/m0/s1
InChIKeySRUPMNRTBLZYEZ-NSHDSACASA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetyloxy-2-(2-hydroxyphenyl)acetate
CID 101235957
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
methyl 2-(2-acetyloxy-3-methylphenyl)-2-ethoxyacetate
CID 150674648
2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-aminobenzoic acid
CID 4635106
2-methoxy-2-(2-methylphenyl)-1-phenylethanone
CID 71321553
methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate
CID 101445210
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate (CID 125477072) is methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate is COC(=O)[C@@H](OC(C)=O)c1ccccc1C.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate?
The InChIKey is SRUPMNRTBLZYEZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O4/c1-8-6-4-5-7-10(8)11(12(14)15-3)16-9(2)13/h4-7,11H,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate?
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate has a molecular weight of 222.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate is sourced from PubChem (CID 125477072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).