[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate

C8H16O7 — CID 54017889

IUPAC[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-4(10)8(14)15-3-6(12)7(13)5(11)2-9/h4-7,9-13H,2-3H2,1H3/t4?,5-,6+,7+/m1/s1
InChIKeyKWWCIFKGSUGWSM-TUCDFXNSSA-N
MW224.21 g/mol
LogP-3.01
Rot. Bonds6

About [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate (PubChem CID 54017889) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
PubChem CID54017889
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-4(10)8(14)15-3-6(12)7(13)5(11)2-9/h4-7,9-13H,2-3H2,1H3/t4?,5-,6+,7+/m1/s1
InChIKeyKWWCIFKGSUGWSM-TUCDFXNSSA-N
XLogP-3.01
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
CID 146115920
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-acetyloxy-3-methylpentanoate
CID 124870815
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 124826410
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 51693641
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 38356700
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate?
The IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate (CID 54017889) is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate?
The canonical SMILES for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate is CC(O)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate?
The InChIKey is KWWCIFKGSUGWSM-TUCDFXNSSA-N. The full InChI is InChI=1S/C8H16O7/c1-4(10)8(14)15-3-6(12)7(13)5(11)2-9/h4-7,9-13H,2-3H2,1H3/t4?,5-,6+,7+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate?
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate has a molecular weight of 224.21 g/mol, XLogP of -3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate is sourced from PubChem (CID 54017889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).