sodium 4,5-dihydroxyoxane-2-carboxylate

C6H9NaO5 — CID 23518372

IUPACsodium 4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])C1CC(O)C(O)CO1.[Na+]
InChIInChI=1S/C6H10O5.Na/c7-3-1-5(6(9)10)11-2-4(3)8;/h3-5,7-8H,1-2H2,(H,9,10);/q;+1/p-1
InChIKeyQRNPCNPLPPAIKG-UHFFFAOYSA-M
MW184.12 g/mol
LogP-5.75
Rot. Bonds1

About sodium 4,5-dihydroxyoxane-2-carboxylate

sodium 4,5-dihydroxyoxane-2-carboxylate (PubChem CID 23518372) has the molecular formula C6H9NaO5 and a molecular weight of 184.12 g/mol. Its IUPAC name is sodium 4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium 4,5-dihydroxyoxane-2-carboxylate
PubChem CID23518372
Molecular FormulaC6H9NaO5
Molecular Weight184.12 g/mol
Exact Mass184.03
IUPAC Namesodium 4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])C1CC(O)C(O)CO1.[Na+]
InChIInChI=1S/C6H10O5.Na/c7-3-1-5(6(9)10)11-2-4(3)8;/h3-5,7-8H,1-2H2,(H,9,10);/q;+1/p-1
InChIKeyQRNPCNPLPPAIKG-UHFFFAOYSA-M
XLogP-5.75
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 5-5.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 59429212
potassium (2R)-oxirane-2-carboxylate
CID 23708734
aluminum tris(oxirane-2-carboxylate)
CID 175868162
4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;propanal
CID 91599455
(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 54758673
azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 70439617
(2S,4S,5S)-oxane-2,4,5-triol
CID 11859680
sodium 2-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetate
CID 153429784
(4R)-4-hydroxy-5-sulfooxane-2-carboxylic acid
CID 90132358
(4S)-4-hydroxyoxolane-2-carboxamide
CID 91612215
heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
CID 161361983
[(4S)-6-carboxy-4-hydroxyoxan-3-yl] sulfate
CID 59011103

Frequently Asked Questions

What is the IUPAC name of sodium 4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of sodium 4,5-dihydroxyoxane-2-carboxylate (CID 23518372) is sodium 4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium 4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium 4,5-dihydroxyoxane-2-carboxylate is O=C([O-])C1CC(O)C(O)CO1.[Na+].
What is the InChIKey of sodium 4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is QRNPCNPLPPAIKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5.Na/c7-3-1-5(6(9)10)11-2-4(3)8;/h3-5,7-8H,1-2H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4,5-dihydroxyoxane-2-carboxylate?
sodium 4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 184.12 g/mol, XLogP of -5.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 23518372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).