disodium;(2S,3S)-oxirane-2,3-dicarboxylate

C4H2Na2O5 — CID 100992139

IUPACdisodium;(2S,3S)-oxirane-2,3-dicarboxylate
SMILESO=C([O-])[C@H]1O[C@@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O5.2Na/c5-3(6)1-2(9-1)4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/t1-,2-;;/m0../s1
InChIKeyBOOBCDRJMPBXQP-OTWIGTIJSA-L
MW176.03 g/mol
LogP-9.74
Rot. Bonds2

About disodium;(2S,3S)-oxirane-2,3-dicarboxylate

disodium;(2S,3S)-oxirane-2,3-dicarboxylate (PubChem CID 100992139) has the molecular formula C4H2Na2O5 and a molecular weight of 176.03 g/mol. Its IUPAC name is disodium;(2S,3S)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;(2S,3S)-oxirane-2,3-dicarboxylate
PubChem CID100992139
Molecular FormulaC4H2Na2O5
Molecular Weight176.03 g/mol
Exact Mass175.97
IUPAC Namedisodium;(2S,3S)-oxirane-2,3-dicarboxylate
SMILESO=C([O-])[C@H]1O[C@@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O5.2Na/c5-3(6)1-2(9-1)4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/t1-,2-;;/m0../s1
InChIKeyBOOBCDRJMPBXQP-OTWIGTIJSA-L
XLogP-9.74
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.03
LogP ≤ 5-9.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

barium(2+);oxirane-2,3-dicarboxylate
CID 171036812
calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
CID 88800397
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
2-azaniumylethylazanium;3,4,5-tricarboxyoxolane-2-carboxylate
CID 158189516
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
CID 169441006
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235
hexadecasodium;octacarbonate
CID 141056250

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-oxirane-2,3-dicarboxylate?
The IUPAC name of disodium;(2S,3S)-oxirane-2,3-dicarboxylate (CID 100992139) is disodium;(2S,3S)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for disodium;(2S,3S)-oxirane-2,3-dicarboxylate?
The canonical SMILES for disodium;(2S,3S)-oxirane-2,3-dicarboxylate is O=C([O-])[C@H]1O[C@@H]1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S)-oxirane-2,3-dicarboxylate?
The InChIKey is BOOBCDRJMPBXQP-OTWIGTIJSA-L. The full InChI is InChI=1S/C4H4O5.2Na/c5-3(6)1-2(9-1)4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/t1-,2-;;/m0../s1.
What are the key properties of disodium;(2S,3S)-oxirane-2,3-dicarboxylate?
disodium;(2S,3S)-oxirane-2,3-dicarboxylate has a molecular weight of 176.03 g/mol, XLogP of -9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 100992139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).