[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate

C19H26O5 — CID 38362523

IUPAC[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1cc(C)ccc1[C@]1(COC(=O)C(C)C)CO1
InChIInChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3/t14-,19-/m0/s1
InChIKeyCRVMDMUWJDBHRG-LIRRHRJNSA-N
MW334.41 g/mol
LogP3.37
Rot. Bonds7

About [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate

[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate (PubChem CID 38362523) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
PubChem CID38362523
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1cc(C)ccc1[C@]1(COC(=O)C(C)C)CO1
InChIInChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3/t14-,19-/m0/s1
InChIKeyCRVMDMUWJDBHRG-LIRRHRJNSA-N
XLogP3.37
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.37
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'}

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Related Compounds

[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 14427473
[2-[2-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 162977135
[5-methyl-2-[2-(propan-2-yloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162902108
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 91995141
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
CID 163053840
[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163187160
[(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
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate?
The IUPAC name of [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate (CID 38362523) is [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate?
The canonical SMILES for [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)Oc1cc(C)ccc1[C@]1(COC(=O)C(C)C)CO1.
What is the InChIKey of [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate?
The InChIKey is CRVMDMUWJDBHRG-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3/t14-,19-/m0/s1.
What are the key properties of [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate?
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate has a molecular weight of 334.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 38362523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).