[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate

C23H24O5 — CID 163187160

IUPAC[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C23H24O5/c1-16(2)22(25)28-20-13-17(3)9-11-19(20)23(15-27-23)14-26-21(24)12-10-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3/b12-10+/t23-/m1/s1
InChIKeyUZOYGCFMXOUXPT-JBOJMBJVSA-N
MW380.44 g/mol
LogP4.04
Rot. Bonds7

About [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate

[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate (PubChem CID 163187160) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
PubChem CID163187160
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1
InChIInChI=1S/C23H24O5/c1-16(2)22(25)28-20-13-17(3)9-11-19(20)23(15-27-23)14-26-21(24)12-10-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3/b12-10+/t23-/m1/s1
InChIKeyUZOYGCFMXOUXPT-JBOJMBJVSA-N
XLogP4.04
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162965101
[5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163195661
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 14427473
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 91995141
[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162902108
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
CID 163053840
[(2R)-2-[4-methyl-2-(2-methylbut-2-enoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbut-2-enoate
CID 162992878
[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
CID 162965818
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate (CID 163187160) is [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate is Cc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1.
What is the InChIKey of [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The InChIKey is UZOYGCFMXOUXPT-JBOJMBJVSA-N. The full InChI is InChI=1S/C23H24O5/c1-16(2)22(25)28-20-13-17(3)9-11-19(20)23(15-27-23)14-26-21(24)12-10-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3/b12-10+/t23-/m1/s1.
What are the key properties of [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 163187160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).