[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate

C18H18O3 — CID 56950595

IUPAC[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
SMILESO=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1
InChIInChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyAADKPDGTJHDJAJ-KRWDZBQOSA-N
MW282.34 g/mol
LogP2.76
Rot. Bonds6

About [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate

[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate (PubChem CID 56950595) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
PubChem CID56950595
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
SMILESO=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1
InChIInChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyAADKPDGTJHDJAJ-KRWDZBQOSA-N
XLogP2.76
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate (CID 56950595) is [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate is O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate?
The InChIKey is AADKPDGTJHDJAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate?
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate has a molecular weight of 282.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate is sourced from PubChem (CID 56950595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).