(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid

C13H16O6 — CID 38358391

IUPAC(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid
SMILESCO[C@H](CCc1c(O)ccc(C(C)=O)c1O)C(=O)O
InChIInChI=1S/C13H16O6/c1-7(14)8-3-5-10(15)9(12(8)16)4-6-11(19-2)13(17)18/h3,5,11,15-16H,4,6H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyZODMLWFDJKGTMJ-LLVKDONJSA-N
MW268.26 g/mol
LogP1.33
Rot. Bonds6

About (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid

(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid (PubChem CID 38358391) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid
PubChem CID38358391
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid
SMILESCO[C@H](CCc1c(O)ccc(C(C)=O)c1O)C(=O)O
InChIInChI=1S/C13H16O6/c1-7(14)8-3-5-10(15)9(12(8)16)4-6-11(19-2)13(17)18/h3,5,11,15-16H,4,6H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyZODMLWFDJKGTMJ-LLVKDONJSA-N
XLogP1.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid
CID 38358386
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
1-(4-hexan-3-yloxy-2-hydroxy-3-propylphenyl)ethanone
CID 57258808
2,7-dimethoxyoctanedioic acid
CID 22717305
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
barium(2+);hydride;3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 173177553
1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
(2R)-4-amino-2-methoxybutanoic acid
CID 124508923
(2S)-2-methoxy-5-methylhexanoic acid
CID 158935693
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The IUPAC name of (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid (CID 38358391) is (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid.
What is the SMILES notation for (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The canonical SMILES for (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid is CO[C@H](CCc1c(O)ccc(C(C)=O)c1O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The InChIKey is ZODMLWFDJKGTMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(14)8-3-5-10(15)9(12(8)16)4-6-11(19-2)13(17)18/h3,5,11,15-16H,4,6H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid is sourced from PubChem (CID 38358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).