(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate

C6H11O6- — CID 52940108

IUPAC(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
SMILESO=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1
InChIKeyPALQXFMLVVWXFD-KODRXGBYSA-M
MW179.15 g/mol
LogP-3.80
Rot. Bonds5

About (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate (PubChem CID 52940108) has the molecular formula C6H11O6- and a molecular weight of 179.15 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
PubChem CID52940108
Molecular FormulaC6H11O6-
Molecular Weight179.15 g/mol
Exact Mass179.06
IUPAC Name(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
SMILESO=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1
InChIKeyPALQXFMLVVWXFD-KODRXGBYSA-M
XLogP-3.80
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-3.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 174546911
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
CID 87444916
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
CID 78759326

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate?
The IUPAC name of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate (CID 52940108) is (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate.
What is the SMILES notation for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate?
The canonical SMILES for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate is O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate?
The InChIKey is PALQXFMLVVWXFD-KODRXGBYSA-M. The full InChI is InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate?
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate has a molecular weight of 179.15 g/mol, XLogP of -3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate is sourced from PubChem (CID 52940108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).