[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).