3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid

C6H12O6 — CID 122551455

IUPAC3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
SMILESC[C@H](O)OC(C(=O)O)C(O)CO
InChIInChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1
InChIKeyKXSHRYLDGWWVLS-JYMNUSQCSA-N
MW180.16 g/mol
LogP-1.85
Rot. Bonds5

About 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid

3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid (PubChem CID 122551455) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
PubChem CID122551455
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
SMILESC[C@H](O)OC(C(=O)O)C(O)CO
InChIInChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1
InChIKeyKXSHRYLDGWWVLS-JYMNUSQCSA-N
XLogP-1.85
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
3,4-dihydroxy-2-(2-hydroxyacetyl)oxybutanoic acid
CID 118556174
2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
CID 18641746
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 125115519
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
2-hydroxypropanoic acid;propane-1,2-diol
CID 87142668
(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
CID 87562113
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid?
The IUPAC name of 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid (CID 122551455) is 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid is C[C@H](O)OC(C(=O)O)C(O)CO.
What is the InChIKey of 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid?
The InChIKey is KXSHRYLDGWWVLS-JYMNUSQCSA-N. The full InChI is InChI=1S/C6H12O6/c1-3(8)12-5(6(10)11)4(9)2-7/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4?,5?/m1/s1.
What are the key properties of 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid?
3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid has a molecular weight of 180.16 g/mol, XLogP of -1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid is sourced from PubChem (CID 122551455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).