(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid

C10H14O7 — CID 91034409

IUPAC(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid
SMILESCC[C@@H](CC(O)[C@H]1OC(=O)C(O)C1=O)C(=O)O
InChIInChI=1S/C10H14O7/c1-2-4(9(14)15)3-5(11)8-6(12)7(13)10(16)17-8/h4-5,7-8,11,13H,2-3H2,1H3,(H,14,15)/t4-,5?,7?,8+/m0/s1
InChIKeyFLICAEGZFGDXGT-GNEAXFTKSA-N
MW246.21 g/mol
LogP-1.30
Rot. Bonds5

About (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid

(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid (PubChem CID 91034409) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid
PubChem CID91034409
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid
SMILESCC[C@@H](CC(O)[C@H]1OC(=O)C(O)C1=O)C(=O)O
InChIInChI=1S/C10H14O7/c1-2-4(9(14)15)3-5(11)8-6(12)7(13)10(16)17-8/h4-5,7-8,11,13H,2-3H2,1H3,(H,14,15)/t4-,5?,7?,8+/m0/s1
InChIKeyFLICAEGZFGDXGT-GNEAXFTKSA-N
XLogP-1.30
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
CID 90951767
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
2-ethyl-4-fluoropentanoic acid
CID 142907671
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
3-acetyl-1-(iodomethyl)nonadecane-1,5,7,9,11,13,15,17-octacarboxylic acid
CID 89299677
2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
CID 157432754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid?
The IUPAC name of (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid (CID 91034409) is (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid.
What is the SMILES notation for (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid?
The canonical SMILES for (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid is CC[C@@H](CC(O)[C@H]1OC(=O)C(O)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid?
The InChIKey is FLICAEGZFGDXGT-GNEAXFTKSA-N. The full InChI is InChI=1S/C10H14O7/c1-2-4(9(14)15)3-5(11)8-6(12)7(13)10(16)17-8/h4-5,7-8,11,13H,2-3H2,1H3,(H,14,15)/t4-,5?,7?,8+/m0/s1.
What are the key properties of (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid?
(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid has a molecular weight of 246.21 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid is sourced from PubChem (CID 91034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).