(4S)-4,5-dihydroxy-2-oxopentanal

C5H8O4 — CID 21140178

IUPAC(4S)-4,5-dihydroxy-2-oxopentanal
SMILESO=CC(=O)C[C@H](O)CO
InChIInChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1
InChIKeyQFNWRVAZZYFNCF-YFKPBYRVSA-N
MW132.12 g/mol
LogP-1.50
Rot. Bonds4

About (4S)-4,5-dihydroxy-2-oxopentanal

(4S)-4,5-dihydroxy-2-oxopentanal (PubChem CID 21140178) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is (4S)-4,5-dihydroxy-2-oxopentanal.

Molecular Properties

Compound Name(4S)-4,5-dihydroxy-2-oxopentanal
PubChem CID21140178
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name(4S)-4,5-dihydroxy-2-oxopentanal
SMILESO=CC(=O)C[C@H](O)CO
InChIInChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1
InChIKeyQFNWRVAZZYFNCF-YFKPBYRVSA-N
XLogP-1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aldehydo-D-Xylose
CID 644160
Aldehydo-D-ribose
CID 5311110
D-Arabinose
CID 66308
DL-Arabinose
CID 854
aldehydo-L-arabinose
CID 5460291
L-Xylose
CID 95259
2-Deoxyribose, D-
CID 5460005
3-Deoxyglucosone
CID 114839
L-Lyxose
CID 644176
L-Ribose
CID 90428
2-Deoxypentose
CID 10786
D-threo-pentos-2-ulose
CID 160122

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dihydroxy-2-oxopentanal?
The IUPAC name of (4S)-4,5-dihydroxy-2-oxopentanal (CID 21140178) is (4S)-4,5-dihydroxy-2-oxopentanal.
What is the SMILES notation for (4S)-4,5-dihydroxy-2-oxopentanal?
The canonical SMILES for (4S)-4,5-dihydroxy-2-oxopentanal is O=CC(=O)C[C@H](O)CO.
What is the InChIKey of (4S)-4,5-dihydroxy-2-oxopentanal?
The InChIKey is QFNWRVAZZYFNCF-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1.
What are the key properties of (4S)-4,5-dihydroxy-2-oxopentanal?
(4S)-4,5-dihydroxy-2-oxopentanal has a molecular weight of 132.12 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dihydroxy-2-oxopentanal is sourced from PubChem (CID 21140178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).