3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid

C8H12O7 — CID 134163555

IUPAC3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O7/c9-2-5-7(12)6(11)4(15-5)1-3(10)8(13)14/h4-7,9,11-12H,1-2H2,(H,13,14)/t4-,5+,6+,7+/m0/s1
InChIKeyHVHHMEMCULPBED-BDVNFPICSA-N
MW220.18 g/mol
LogP-2.49
Rot. Bonds4

About 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid

3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid (PubChem CID 134163555) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid
PubChem CID134163555
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O7/c9-2-5-7(12)6(11)4(15-5)1-3(10)8(13)14/h4-7,9,11-12H,1-2H2,(H,13,14)/t4-,5+,6+,7+/m0/s1
InChIKeyHVHHMEMCULPBED-BDVNFPICSA-N
XLogP-2.49
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
2-[(2R,3S,4R)-6-(carboxymethyl)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetic acid
CID 175833212

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid?
The IUPAC name of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid (CID 134163555) is 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid?
The canonical SMILES for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid is O=C(O)C(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid?
The InChIKey is HVHHMEMCULPBED-BDVNFPICSA-N. The full InChI is InChI=1S/C8H12O7/c9-2-5-7(12)6(11)4(15-5)1-3(10)8(13)14/h4-7,9,11-12H,1-2H2,(H,13,14)/t4-,5+,6+,7+/m0/s1.
What are the key properties of 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid?
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid has a molecular weight of 220.18 g/mol, XLogP of -2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid is sourced from PubChem (CID 134163555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).