[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

C19H26O6 — CID 162965818

IUPAC[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCOc1cc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)cc1C
InChIInChI=1S/C19H26O6/c1-11(2)17(20)23-9-19(10-24-19)14-8-15(22-6)13(5)7-16(14)25-18(21)12(3)4/h7-8,11-12H,9-10H2,1-6H3/t19-/m1/s1
InChIKeyDLCZVSYTBSFKCX-LJQANCHMSA-N
MW350.41 g/mol
LogP2.99
Rot. Bonds7

About [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (PubChem CID 162965818) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
PubChem CID162965818
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
SMILESCOc1cc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)cc1C
InChIInChI=1S/C19H26O6/c1-11(2)17(20)23-9-19(10-24-19)14-8-15(22-6)13(5)7-16(14)25-18(21)12(3)4/h7-8,11-12H,9-10H2,1-6H3/t19-/m1/s1
InChIKeyDLCZVSYTBSFKCX-LJQANCHMSA-N
XLogP2.99
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523
[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-(butan-2-yloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 162977135
[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163187160
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 3-methylbutanoate
CID 163053840
[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
CID 162965101
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
CID 135157275
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]propanoic acid
CID 116872053
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
CID 116873901
[(2R)-2-[4-methyl-2-(2-methylbut-2-enoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbut-2-enoate
CID 162992878

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate (CID 162965818) is [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is COc1cc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)cc1C.
What is the InChIKey of [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
The InChIKey is DLCZVSYTBSFKCX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H26O6/c1-11(2)17(20)23-9-19(10-24-19)14-8-15(22-6)13(5)7-16(14)25-18(21)12(3)4/h7-8,11-12H,9-10H2,1-6H3/t19-/m1/s1.
What are the key properties of [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate?
[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 162965818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).