(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid

C12H12O12 — CID 160880182

IUPAC(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
SMILESO=C1CC(C(=O)O)C(C(=O)O)O1.O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/2C6H6O6/c2*7-3-1-2(5(8)9)4(12-3)6(10)11/h2*2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+;/m0./s1
InChIKeySMXSRHNYSVJZOT-LEJBHHMKSA-N
MW348.22 g/mol
LogP-1.83
Rot. Bonds4

About (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid

(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid (PubChem CID 160880182) has the molecular formula C12H12O12 and a molecular weight of 348.22 g/mol. Its IUPAC name is (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
PubChem CID160880182
Molecular FormulaC12H12O12
Molecular Weight348.22 g/mol
Exact Mass348.03
IUPAC Name(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
SMILESO=C1CC(C(=O)O)C(C(=O)O)O1.O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
InChIInChI=1S/2C6H6O6/c2*7-3-1-2(5(8)9)4(12-3)6(10)11/h2*2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+;/m0./s1
InChIKeySMXSRHNYSVJZOT-LEJBHHMKSA-N
XLogP-1.83
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
4-oxooxetane-2-carboxylic acid
CID 55299922
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(2S,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034924
5-acetyl-4-methyloxolan-2-one
CID 14713998
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
CID 151580211
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
bis(trimethylsilyl) 5-oxooxolane-2,3-dicarboxylate
CID 553088

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid (CID 160880182) is (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid is O=C1CC(C(=O)O)C(C(=O)O)O1.O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1.
What is the InChIKey of (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid?
The InChIKey is SMXSRHNYSVJZOT-LEJBHHMKSA-N. The full InChI is InChI=1S/2C6H6O6/c2*7-3-1-2(5(8)9)4(12-3)6(10)11/h2*2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+;/m0./s1.
What are the key properties of (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid?
(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid has a molecular weight of 348.22 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid is sourced from PubChem (CID 160880182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).