2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid

C11H14O6 — CID 175403852

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
SMILESCC(O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H14O6/c1-6(12)11(17,10(15)16)5-7-2-3-8(13)9(14)4-7/h2-4,6,12-14,17H,5H2,1H3,(H,15,16)
InChIKeyFWONAQOTRRGUIA-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.16
Rot. Bonds4

About 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid

2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid (PubChem CID 175403852) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
PubChem CID175403852
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
SMILESCC(O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H14O6/c1-6(12)11(17,10(15)16)5-7-2-3-8(13)9(14)4-7/h2-4,6,12-14,17H,5H2,1H3,(H,15,16)
InChIKeyFWONAQOTRRGUIA-UHFFFAOYSA-N
XLogP-0.16
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
(2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
CID 162905688
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 6449879
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 73043779
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 162900529

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid (CID 175403852) is 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid is CC(O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid?
The InChIKey is FWONAQOTRRGUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)11(17,10(15)16)5-7-2-3-8(13)9(14)4-7/h2-4,6,12-14,17H,5H2,1H3,(H,15,16).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid?
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 175403852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).