acetyl (2R)-2-acetyloxy-2-phenylacetate

C12H12O5 — CID 57080873

IUPACacetyl (2R)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)16-11(12(15)17-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3/t11-/m1/s1
InChIKeyTYMPRCMAHZHJMD-LLVKDONJSA-N
MW236.22 g/mol
LogP1.38
Rot. Bonds3

About acetyl (2R)-2-acetyloxy-2-phenylacetate

acetyl (2R)-2-acetyloxy-2-phenylacetate (PubChem CID 57080873) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is acetyl (2R)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Nameacetyl (2R)-2-acetyloxy-2-phenylacetate
PubChem CID57080873
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Nameacetyl (2R)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)16-11(12(15)17-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3/t11-/m1/s1
InChIKeyTYMPRCMAHZHJMD-LLVKDONJSA-N
XLogP1.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
benzhydryl acetate;hydrazine
CID 122610283
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078

Frequently Asked Questions

What is the IUPAC name of acetyl (2R)-2-acetyloxy-2-phenylacetate?
The IUPAC name of acetyl (2R)-2-acetyloxy-2-phenylacetate (CID 57080873) is acetyl (2R)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for acetyl (2R)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for acetyl (2R)-2-acetyloxy-2-phenylacetate is CC(=O)OC(=O)[C@H](OC(C)=O)c1ccccc1.
What is the InChIKey of acetyl (2R)-2-acetyloxy-2-phenylacetate?
The InChIKey is TYMPRCMAHZHJMD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(13)16-11(12(15)17-9(2)14)10-6-4-3-5-7-10/h3-7,11H,1-2H3/t11-/m1/s1.
What are the key properties of acetyl (2R)-2-acetyloxy-2-phenylacetate?
acetyl (2R)-2-acetyloxy-2-phenylacetate has a molecular weight of 236.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 57080873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).