(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate

C6H10O6 — CID 141132329

IUPAC(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
SMILESCC(=O)OC(O)(C=O)C(O)CO
InChIInChI=1S/C6H10O6/c1-4(9)12-6(11,3-8)5(10)2-7/h3,5,7,10-11H,2H2,1H3
InChIKeyJBZIDXMMWLSOFK-UHFFFAOYSA-N
MW178.14 g/mol
LogP-2.21
Rot. Bonds4

About (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate

(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate (PubChem CID 141132329) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
PubChem CID141132329
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
SMILESCC(=O)OC(O)(C=O)C(O)CO
InChIInChI=1S/C6H10O6/c1-4(9)12-6(11,3-8)5(10)2-7/h3,5,7,10-11H,2H2,1H3
InChIKeyJBZIDXMMWLSOFK-UHFFFAOYSA-N
XLogP-2.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal
CID 174913015
[(2R,3R,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87243073
[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87996442
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
phosphoric acid;(2R,3R)-2,3,4-trihydroxy-2-methylbutanal
CID 159198824
[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate
CID 21054043
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
1,2-dihydroxypropan-2-yl acetate
CID 19969270
(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate
CID 139765376
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
4-methylpentane-1,2,3,3-tetrol
CID 139934593

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate?
The IUPAC name of (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate (CID 141132329) is (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate.
What is the SMILES notation for (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate?
The canonical SMILES for (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate is CC(=O)OC(O)(C=O)C(O)CO.
What is the InChIKey of (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate?
The InChIKey is JBZIDXMMWLSOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6/c1-4(9)12-6(11,3-8)5(10)2-7/h3,5,7,10-11H,2H2,1H3.
What are the key properties of (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate?
(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate has a molecular weight of 178.14 g/mol, XLogP of -2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trihydroxy-1-oxobutan-2-yl) acetate is sourced from PubChem (CID 141132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).