[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate

C9H16O7 — CID 87837698

IUPAC[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate
SMILESCCC(O)C(=O)O[C@@H]([C@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-5(12)9(15)16-8(6(13)3-10)7(14)4-11/h3,5-8,11-14H,2,4H2,1H3/t5?,6-,7-,8+/m1/s1
InChIKeyQORITESXWUFVRM-IDWMTUBTSA-N
MW236.22 g/mol
LogP-2.42
Rot. Bonds7

About [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate

[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate (PubChem CID 87837698) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate.

Molecular Properties

Compound Name[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate
PubChem CID87837698
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate
SMILESCCC(O)C(=O)O[C@@H]([C@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-5(12)9(15)16-8(6(13)3-10)7(14)4-11/h3,5-8,11-14H,2,4H2,1H3/t5?,6-,7-,8+/m1/s1
InChIKeyQORITESXWUFVRM-IDWMTUBTSA-N
XLogP-2.42
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
2-hydroxybutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159318623
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal
CID 174484722
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate?
The IUPAC name of [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate (CID 87837698) is [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate.
What is the SMILES notation for [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate?
The canonical SMILES for [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate is CCC(O)C(=O)O[C@@H]([C@H](O)C=O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate?
The InChIKey is QORITESXWUFVRM-IDWMTUBTSA-N. The full InChI is InChI=1S/C9H16O7/c1-2-5(12)9(15)16-8(6(13)3-10)7(14)4-11/h3,5-8,11-14H,2,4H2,1H3/t5?,6-,7-,8+/m1/s1.
What are the key properties of [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate?
[(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate has a molecular weight of 236.22 g/mol, XLogP of -2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-1,2,4-trihydroxy-5-oxopentan-3-yl] 2-hydroxybutanoate is sourced from PubChem (CID 87837698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).