-
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
-
ChemBase ID:
3263
-
Molecular Formular:
C6H8O8--
-
Molecular Mass:
208.12292
-
Monoisotopic Mass:
208.02191722
-
SMILES and InChIs
SMILES:
O[C@H]([C@@H](O)[C@@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-]
Canonical SMILES:
O[C@@H]([C@H](C(=O)[O-])O)[C@H]([C@H](C(=O)[O-])O)O
InChI:
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1
InChIKey:
DSLZVSRJTYRBFB-ZNIBRBMXSA-L
-
Cite this record
CBID:3263 http://www.chembase.cn/molecule-3263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
|
2.8286042
|
H Acceptors
|
8
|
H Donor
|
4
|
LogD (pH = 5.5)
|
-7.6667438
|
LogD (pH = 7.4)
|
-9.969251
|
Log P
|
-3.0894697
|
Molar Refractivity
|
59.8126 cm3
|
Polarizability
|
15.649968 Å3
|
Polar Surface Area
|
161.18 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
Log P
|
-1.64
|
LOG S
|
0.14
|
Solubility (Water)
|
3.34e+02 g/l
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent