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576-42-1 molecular structure
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potassium (2R,3R,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate

ChemBase ID: 138962
Molecular Formular: C6H9KO8
Molecular Mass: 248.22916
Monoisotopic Mass: 247.99344893
SMILES and InChIs

SMILES:
[C@@H]([C@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O.[K+]
Canonical SMILES:
O[C@H]([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)[O-].[K+]
InChI:
InChI=1S/C6H10O8.K/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+1/p-1/t1-,2-,3-,4+;/m1./s1
InChIKey:
UBYZGUWQNIEQMH-IAMDKXPVSA-M

Cite this record

CBID:138962 http://www.chembase.cn/molecule-138962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (2R,3R,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate
IUPAC Traditional name
potassium (2R,3R,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate
Synonyms
D-Glucaric acid monopotassium salt
D-Glucosaccharic acid monopotassium salt
D-Saccharic acid monopotassium salt
Glucaric Acid
Glucosaccharic acid
D-Saccharic acid potassium salt
CAS Number
576-42-1
EC Number
209-402-2
MDL Number
MFCD00064208
PubChem SID
24899591
162233213
PubChem CID
23702147

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23702147 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8286042  H Acceptors
H Donor LogD (pH = 5.5) -7.6667438 
LogD (pH = 7.4) -9.969251  Log P -3.0894697 
Molar Refractivity 48.9755 cm3 Polarizability 15.770015 Å3
Polar Surface Area 158.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]21/D +5°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
Linear Formula
HO2C[CH(OH)]4CO2K expand Show data source
Empirical Formula (Hill Notation)
C6H9KO8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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