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

C13H16O6 — CID 38358386

IUPAC(2S)-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-/m0/s1
InChIKeyZODMLWFDJKGTMJ-NSHDSACASA-N
MW268.26 g/mol
LogP1.33
Rot. Bonds6

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

(2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid (PubChem CID 38358386) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid
PubChem CID38358386
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2S)-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-/m0/s1
InChIKeyZODMLWFDJKGTMJ-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The IUPAC name of (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid (CID 38358386) is (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid.
What is the SMILES notation for (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The canonical SMILES for (2S)-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 (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
The InChIKey is ZODMLWFDJKGTMJ-NSHDSACASA-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-/m0/s1.
What are the key properties of (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid?
(2S)-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 (2S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxybutanoic acid is sourced from PubChem (CID 38358386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).