(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C6H11O7- — CID 5460054

IUPAC(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1
InChIKeyRGHNJXZEOKUKBD-MBMOQRBOSA-M
MW195.15 g/mol
LogP-4.83
Rot. Bonds5

About (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 5460054) has the molecular formula C6H11O7- and a molecular weight of 195.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID5460054
Molecular FormulaC6H11O7-
Molecular Weight195.15 g/mol
Exact Mass195.05
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1
InChIKeyRGHNJXZEOKUKBD-MBMOQRBOSA-M
XLogP-4.83
TPSA141.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 5-4.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

CID 23618074
CID 23618074
CID 171700327
CID 171700327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
strontium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 23618905
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)
CID 21119759
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 5460054) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is RGHNJXZEOKUKBD-MBMOQRBOSA-M. The full InChI is InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 195.15 g/mol, XLogP of -4.83, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 5460054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).