2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

C9H16O8 — CID 157349570

IUPAC2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESCC(=O)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H12O5.C3H4O3/c1-3(8)5(10)6(11)4(9)2-7;1-2(4)3(5)6/h2-6,8-11H,1H3;1H3,(H,5,6)/t3-,4-,5-,6-;/m0./s1
InChIKeyBHJHVWOIMORCBX-DEZHIRTDSA-N
MW252.22 g/mol
LogP-2.69
Rot. Bonds5

About 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (PubChem CID 157349570) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Name2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
PubChem CID157349570
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESCC(=O)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H12O5.C3H4O3/c1-3(8)5(10)6(11)4(9)2-7;1-2(4)3(5)6/h2-6,8-11H,1H3;1H3,(H,5,6)/t3-,4-,5-,6-;/m0./s1
InChIKeyBHJHVWOIMORCBX-DEZHIRTDSA-N
XLogP-2.69
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal azide
CID 89407664
(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 87877287
prop-2-enamide;(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal
CID 87645178
azane;nitric acid;2,3,4,5-tetrahydroxyhexanal
CID 174863024
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
CID 157483617

Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The IUPAC name of 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (CID 157349570) is 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is CC(=O)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The InChIKey is BHJHVWOIMORCBX-DEZHIRTDSA-N. The full InChI is InChI=1S/C6H12O5.C3H4O3/c1-3(8)5(10)6(11)4(9)2-7;1-2(4)3(5)6/h2-6,8-11H,1H3;1H3,(H,5,6)/t3-,4-,5-,6-;/m0./s1.
What are the key properties of 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 252.22 g/mol, XLogP of -2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 157349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).