trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)

C18H21Na3O21 — CID 173463365

IUPACtrisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)
SMILESCOC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O7.3Na/c3*1-13-6(4(9)10,5(11)12)2-3(7)8;;;/h3*2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+1/p-3
InChIKeyDOIDIYJQVRPPDZ-UHFFFAOYSA-K
MW642.32 g/mol
LogP-15.95
Rot. Bonds15

About trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)

trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate) (PubChem CID 173463365) has the molecular formula C18H21Na3O21 and a molecular weight of 642.32 g/mol. Its IUPAC name is trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate).

Molecular Properties

Compound Nametrisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)
PubChem CID173463365
Molecular FormulaC18H21Na3O21
Molecular Weight642.32 g/mol
Exact Mass642.03
IUPAC Nametrisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)
SMILESCOC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O7.3Na/c3*1-13-6(4(9)10,5(11)12)2-3(7)8;;;/h3*2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+1/p-3
InChIKeyDOIDIYJQVRPPDZ-UHFFFAOYSA-K
XLogP-15.95
TPSA371.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.32
LogP ≤ 5-15.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 173437587
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
lithium;silver;3-carboxy-3-hydroxypentanedioate
CID 87575243
gallium;3-carboxy-3-hydroxypentanedioate;hydroxide
CID 6711621
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)?
The IUPAC name of trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate) (CID 173463365) is trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate).
What is the SMILES notation for trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)?
The canonical SMILES for trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate) is COC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.COC(CC(=O)[O-])(C(=O)O)C(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)?
The InChIKey is DOIDIYJQVRPPDZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8O7.3Na/c3*1-13-6(4(9)10,5(11)12)2-3(7)8;;;/h3*2H2,1H3,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+1/p-3.
What are the key properties of trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate)?
trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate) has a molecular weight of 642.32 g/mol, XLogP of -15.95, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(3-carboxy-4-hydroxy-3-methoxy-4-oxobutanoate) is sourced from PubChem (CID 173463365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).