[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate

C21H20O7 — CID 21189077

IUPAC[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
SMILESCC(=O)Oc1ccc(C2(COC(=O)Cc3ccccc3)CO2)c(OC(C)=O)c1
InChIInChI=1S/C21H20O7/c1-14(22)27-17-8-9-18(19(11-17)28-15(2)23)21(13-26-21)12-25-20(24)10-16-6-4-3-5-7-16/h3-9,11H,10,12-13H2,1-2H3
InChIKeyDCOIGUFAERSWDX-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.55
Rot. Bonds7

About [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate

[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate (PubChem CID 21189077) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
PubChem CID21189077
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
SMILESCC(=O)Oc1ccc(C2(COC(=O)Cc3ccccc3)CO2)c(OC(C)=O)c1
InChIInChI=1S/C21H20O7/c1-14(22)27-17-8-9-18(19(11-17)28-15(2)23)21(13-26-21)12-25-20(24)10-16-6-4-3-5-7-16/h3-9,11H,10,12-13H2,1-2H3
InChIKeyDCOIGUFAERSWDX-UHFFFAOYSA-N
XLogP2.55
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 21189045
[2-(4-acetyloxy-2-methylphenyl)oxiran-2-yl]methyl benzoate
CID 21189053
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 14427473
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
CID 163053840
[5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163195661
[(2R)-2-[4-methyl-2-(2-methylbut-2-enoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbut-2-enoate
CID 162992878
[2-[(2-methyloxiran-2-yl)methoxy]-4-phenylmethoxyphenyl] acetate
CID 123744890
acetyloxymethyl 2-phenylacetate
CID 121486345
(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate
CID 70562525
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate?
The IUPAC name of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate (CID 21189077) is [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate is CC(=O)Oc1ccc(C2(COC(=O)Cc3ccccc3)CO2)c(OC(C)=O)c1.
What is the InChIKey of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate?
The InChIKey is DCOIGUFAERSWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-14(22)27-17-8-9-18(19(11-17)28-15(2)23)21(13-26-21)12-25-20(24)10-16-6-4-3-5-7-16/h3-9,11H,10,12-13H2,1-2H3.
What are the key properties of [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate?
[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate has a molecular weight of 384.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 21189077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).