(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid

C20H22O5 — CID 157244660

IUPAC(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O5/c1-13-8-17(21)9-14(2)18(13)10-16(20(23)24)11-19(22)25-12-15-6-4-3-5-7-15/h3-9,16,21H,10-12H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyWMNPEDUVMHSRGT-MRXNPFEDSA-N
MW342.39 g/mol
LogP3.39
Rot. Bonds7

About (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid

(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 157244660) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID157244660
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O5/c1-13-8-17(21)9-14(2)18(13)10-16(20(23)24)11-19(22)25-12-15-6-4-3-5-7-15/h3-9,16,21H,10-12H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyWMNPEDUVMHSRGT-MRXNPFEDSA-N
XLogP3.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 155620126
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid (CID 157244660) is (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid is Cc1cc(O)cc(C)c1C[C@H](CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is WMNPEDUVMHSRGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22O5/c1-13-8-17(21)9-14(2)18(13)10-16(20(23)24)11-19(22)25-12-15-6-4-3-5-7-15/h3-9,16,21H,10-12H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid?
(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 157244660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).