2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid

C9H18O9 — CID 57194035

IUPAC2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
SMILESO=C(O)C(O)COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O9/c10-1-4(11)7(14)8(15)5(12)2-18-3-6(13)9(16)17/h4-8,10-15H,1-3H2,(H,16,17)/t4-,5+,6?,7-,8-/m1/s1
InChIKeyIMRFXOKYBSYABR-SRLYZFLGSA-N
MW270.23 g/mol
LogP-4.12
Rot. Bonds9

About 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid

2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid (PubChem CID 57194035) has the molecular formula C9H18O9 and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
PubChem CID57194035
Molecular FormulaC9H18O9
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
SMILESO=C(O)C(O)COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O9/c10-1-4(11)7(14)8(15)5(12)2-18-3-6(13)9(16)17/h4-8,10-15H,1-3H2,(H,16,17)/t4-,5+,6?,7-,8-/m1/s1
InChIKeyIMRFXOKYBSYABR-SRLYZFLGSA-N
XLogP-4.12
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.23
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid with MolForge

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Related Compounds

6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]methylphosphonic acid
CID 88598237
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
CID 175637402

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid (CID 57194035) is 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid is O=C(O)C(O)COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid?
The InChIKey is IMRFXOKYBSYABR-SRLYZFLGSA-N. The full InChI is InChI=1S/C9H18O9/c10-1-4(11)7(14)8(15)5(12)2-18-3-6(13)9(16)17/h4-8,10-15H,1-3H2,(H,16,17)/t4-,5+,6?,7-,8-/m1/s1.
What are the key properties of 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid?
2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid has a molecular weight of 270.23 g/mol, XLogP of -4.12, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid is sourced from PubChem (CID 57194035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).