(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid

C14H18O7 — CID 10086029

IUPAC(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid
SMILESCO[C@@H](C[C@H](O)c1c(O)c(C)cc(C(C)=O)c1O)C(=O)O
InChIInChI=1S/C14H18O7/c1-6-4-8(7(2)15)13(18)11(12(6)17)9(16)5-10(21-3)14(19)20/h4,9-10,16-18H,5H2,1-3H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyWTTHPSZUSQNYFG-UWVGGRQHSA-N
MW298.29 g/mol
LogP1.13
Rot. Bonds6

About (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid

(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid (PubChem CID 10086029) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid
PubChem CID10086029
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid
SMILESCO[C@@H](C[C@H](O)c1c(O)c(C)cc(C(C)=O)c1O)C(=O)O
InChIInChI=1S/C14H18O7/c1-6-4-8(7(2)15)13(18)11(12(6)17)9(16)5-10(21-3)14(19)20/h4,9-10,16-18H,5H2,1-3H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyWTTHPSZUSQNYFG-UWVGGRQHSA-N
XLogP1.13
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid?
The IUPAC name of (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid (CID 10086029) is (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid.
What is the SMILES notation for (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid?
The canonical SMILES for (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid is CO[C@@H](C[C@H](O)c1c(O)c(C)cc(C(C)=O)c1O)C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid?
The InChIKey is WTTHPSZUSQNYFG-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18O7/c1-6-4-8(7(2)15)13(18)11(12(6)17)9(16)5-10(21-3)14(19)20/h4,9-10,16-18H,5H2,1-3H3,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid?
(2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-4-hydroxy-2-methoxybutanoic acid is sourced from PubChem (CID 10086029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).