methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate

C19H20O5 — CID 158294371

IUPACmethyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1c(O)cc(C)cc1O)Cc1ccccc1
InChIInChI=1S/C19H20O5/c1-12-8-15(20)18(16(21)9-12)17(22)11-14(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,14,20-21H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyGLSONSLDKGVYTL-CQSZACIVSA-N
MW328.36 g/mol
LogP3.01
Rot. Bonds6

About methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate

methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate (PubChem CID 158294371) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate
PubChem CID158294371
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1c(O)cc(C)cc1O)Cc1ccccc1
InChIInChI=1S/C19H20O5/c1-12-8-15(20)18(16(21)9-12)17(22)11-14(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,14,20-21H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyGLSONSLDKGVYTL-CQSZACIVSA-N
XLogP3.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
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diethyl (2S)-2-benzylbutanedioate
CID 24748926
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 2-methyl-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate (CID 158294371) is methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate is COC(=O)[C@@H](CC(=O)c1c(O)cc(C)cc1O)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate?
The InChIKey is GLSONSLDKGVYTL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20O5/c1-12-8-15(20)18(16(21)9-12)17(22)11-14(19(23)24-2)10-13-6-4-3-5-7-13/h3-9,14,20-21H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate?
methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate has a molecular weight of 328.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 158294371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).