[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate

C19H18O5 — CID 21189053

IUPAC[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate
SMILESCC(=O)Oc1ccc(C2(COC(=O)c3ccccc3)CO2)c(C)c1
InChIInChI=1S/C19H18O5/c1-13-10-16(24-14(2)20)8-9-17(13)19(12-23-19)11-22-18(21)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyDTMKSABROHOSAW-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.00
Rot. Bonds5

About [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate

[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate (PubChem CID 21189053) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate
PubChem CID21189053
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate
SMILESCC(=O)Oc1ccc(C2(COC(=O)c3ccccc3)CO2)c(C)c1
InChIInChI=1S/C19H18O5/c1-13-10-16(24-14(2)20)8-9-17(13)19(12-23-19)11-22-18(21)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyDTMKSABROHOSAW-UHFFFAOYSA-N
XLogP3.00
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate 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-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
CID 21189077
[5-[(3-acetyloxybenzoyl)oxymethyl]-1,3-dioxan-5-yl]methyl 3-acetyloxybenzoate
CID 58003326
[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 21189045
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
benzyl 4-acetyloxybenzoate
CID 734064
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
benzyl 3-acetyloxybenzoate
CID 11334719
[(2R)-2-[4-methyl-2-(2-methylbut-2-enoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbut-2-enoate
CID 162992878
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate?
The IUPAC name of [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate (CID 21189053) is [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate.
What is the SMILES notation for [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate?
The canonical SMILES for [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate is CC(=O)Oc1ccc(C2(COC(=O)c3ccccc3)CO2)c(C)c1.
What is the InChIKey of [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate?
The InChIKey is DTMKSABROHOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-13-10-16(24-14(2)20)8-9-17(13)19(12-23-19)11-22-18(21)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate?
[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate has a molecular weight of 326.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate is sourced from PubChem (CID 21189053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).