2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid

C12H20O10 — CID 123639446

IUPAC2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
SMILESCC(CCOC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O10/c1-12(10(17)18,11(19)20)2-3-21-9-8(16)7(15)6(14)5(4-13)22-9/h5-9,13-16H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyOQJILMFZZJXZFU-UHFFFAOYSA-N
MW324.28 g/mol
LogP-2.63
Rot. Bonds7

About 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid

2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid (PubChem CID 123639446) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
PubChem CID123639446
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
SMILESCC(CCOC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O10/c1-12(10(17)18,11(19)20)2-3-21-9-8(16)7(15)6(14)5(4-13)22-9/h5-9,13-16H,2-4H2,1H3,(H,17,18)(H,19,20)
InChIKeyOQJILMFZZJXZFU-UHFFFAOYSA-N
XLogP-2.63
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)
CID 140666646
(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58618503
3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 175889172
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid (CID 123639446) is 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid is CC(CCOC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid?
The InChIKey is OQJILMFZZJXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O10/c1-12(10(17)18,11(19)20)2-3-21-9-8(16)7(15)6(14)5(4-13)22-9/h5-9,13-16H,2-4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid?
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid has a molecular weight of 324.28 g/mol, XLogP of -2.63, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid is sourced from PubChem (CID 123639446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).