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

C9H14O8 — CID 174050494

IUPAC4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid
SMILESO=C(O)CC(=O)C(O)[C@H]1OC[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H14O8/c10-3(1-5(12)13)7(15)9-8(16)6(14)4(11)2-17-9/h4,6-9,11,14-16H,1-2H2,(H,12,13)/t4-,6+,7?,8?,9+/m0/s1
InChIKeyFAJFXDFJCGEZEE-KZXNCGHWSA-N
MW250.20 g/mol
LogP-3.13
Rot. Bonds4

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

4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid (PubChem CID 174050494) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid
PubChem CID174050494
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid
SMILESO=C(O)CC(=O)C(O)[C@H]1OC[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H14O8/c10-3(1-5(12)13)7(15)9-8(16)6(14)4(11)2-17-9/h4,6-9,11,14-16H,1-2H2,(H,12,13)/t4-,6+,7?,8?,9+/m0/s1
InChIKeyFAJFXDFJCGEZEE-KZXNCGHWSA-N
XLogP-3.13
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-3.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 159612670
sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate
CID 153429784
(2S,3S,4R)-2-[1,2-dihydroxy-2-[(2S,3S,4R)-3,4,5-trihydroxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 57168192
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
(2S,3R,4R,5S)-2-[chloro(hydroxy)methyl]oxane-3,4,5-triol
CID 54301911
(3S)-2-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 67951819
(2S,3S,4S)-2-[(1S)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 11073753
octakis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);bis(octadecanoic acid)
CID 173187500
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
[(2R)-2-[(2R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] acetate
CID 118147027
2-(1-hydroxybutyl)oxolane-3,4-diol
CID 123496613
(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid?
The IUPAC name of 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid (CID 174050494) is 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid.
What is the SMILES notation for 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid?
The canonical SMILES for 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid is O=C(O)CC(=O)C(O)[C@H]1OC[C@H](O)[C@@H](O)C1O.
What is the InChIKey of 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid?
The InChIKey is FAJFXDFJCGEZEE-KZXNCGHWSA-N. The full InChI is InChI=1S/C9H14O8/c10-3(1-5(12)13)7(15)9-8(16)6(14)4(11)2-17-9/h4,6-9,11,14-16H,1-2H2,(H,12,13)/t4-,6+,7?,8?,9+/m0/s1.
What are the key properties of 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid?
4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid has a molecular weight of 250.20 g/mol, XLogP of -3.13, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-oxo-4-[(2S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]butanoic acid is sourced from PubChem (CID 174050494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).