4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid

C10H16O8 — CID 22863388

IUPAC4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O8/c11-3-6(10-9(16)5(12)4-17-10)18-8(15)2-1-7(13)14/h5-6,9-12,16H,1-4H2,(H,13,14)/t5-,6+,9+,10+/m0/s1
InChIKeyGTIRIFFIVAGGHD-NAXOPYRSSA-N
MW264.23 g/mol
LogP-2.12
Rot. Bonds6

About 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid

4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid (PubChem CID 22863388) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid
PubChem CID22863388
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O8/c11-3-6(10-9(16)5(12)4-17-10)18-8(15)2-1-7(13)14/h5-6,9-12,16H,1-4H2,(H,13,14)/t5-,6+,9+,10+/m0/s1
InChIKeyGTIRIFFIVAGGHD-NAXOPYRSSA-N
XLogP-2.12
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid (CID 22863388) is 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid?
The InChIKey is GTIRIFFIVAGGHD-NAXOPYRSSA-N. The full InChI is InChI=1S/C10H16O8/c11-3-6(10-9(16)5(12)4-17-10)18-8(15)2-1-7(13)14/h5-6,9-12,16H,1-4H2,(H,13,14)/t5-,6+,9+,10+/m0/s1.
What are the key properties of 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid?
4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid has a molecular weight of 264.23 g/mol, XLogP of -2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 22863388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).