[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate

C12H19NO10 — CID 517292

IUPAC[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate
SMILESO.O=C([O-])C(O)C(O)C(=O)O.[NH3+]CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2
InChIKeyLNBCGLZYLJMGKP-UHFFFAOYSA-N
MW337.28 g/mol
LogP-4.91
Rot. Bonds5

About [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate

[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate (PubChem CID 517292) has the molecular formula C12H19NO10 and a molecular weight of 337.28 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate
PubChem CID517292
Molecular FormulaC12H19NO10
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate
SMILESO.O=C([O-])C(O)C(O)C(=O)O.[NH3+]CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2
InChIKeyLNBCGLZYLJMGKP-UHFFFAOYSA-N
XLogP-4.91
TPSA237.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 5-4.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate (CID 517292) is [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate is O.O=C([O-])C(O)C(O)C(=O)O.[NH3+]CC(O)c1ccc(O)c(O)c1.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The InChIKey is LNBCGLZYLJMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate?
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate has a molecular weight of 337.28 g/mol, XLogP of -4.91, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate is sourced from PubChem (CID 517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).