sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

C8H11NaO6 — CID 142875270

IUPACsodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+]
InChIInChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1
InChIKeyXXJFFRMHRGUTKI-UHFFFAOYSA-M
MW226.16 g/mol
LogP-5.87
Rot. Bonds3

About sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 142875270) has the molecular formula C8H11NaO6 and a molecular weight of 226.16 g/mol. Its IUPAC name is sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID142875270
Molecular FormulaC8H11NaO6
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Namesodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+]
InChIInChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1
InChIKeyXXJFFRMHRGUTKI-UHFFFAOYSA-M
XLogP-5.87
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 5-5.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4479101
2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-)
CID 21589104
2,6-Anhydro-3-deoxy-D-erythro-hex-2-enonic acid
CID 5288331
Lepidimoide
CID 23694215
2,6-Anhydro-3-deoxy-D-glycero-D-galacto-non-2-enoic Acid
CID 44305231
(2S,3R,4S)-3,4-dihydroxy-2-((2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5281110
(2R,3S,4S)-3,4-dihydroxy-2-[(2S,3S,4S,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 162983718
(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 44629546
(4s,5r,6r)-4,5-Dihydroxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-5,6-Dihydro-4h-Pyran-2-Carboxylic Acid
CID 11021292
2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose
CID 10062749
(3R,4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 21158806
Acetyl glucal
CID 67217207

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 142875270) is sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+].
What is the InChIKey of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XXJFFRMHRGUTKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 226.16 g/mol, XLogP of -5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 142875270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).