sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C7H11NaO6 — CID 24837051

IUPACsodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1(O)CC(O)C(O)C(O)C1.[Na+]
InChIInChI=1S/C7H12O6.Na/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h3-5,8-10,13H,1-2H2,(H,11,12);/q;+1/p-1
InChIKeyIJMBEMHHCZPEAG-UHFFFAOYSA-M
MW214.15 g/mol
LogP-6.65
Rot. Bonds1

About sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 24837051) has the molecular formula C7H11NaO6 and a molecular weight of 214.15 g/mol. Its IUPAC name is sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID24837051
Molecular FormulaC7H11NaO6
Molecular Weight214.15 g/mol
Exact Mass214.05
IUPAC Namesodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1(O)CC(O)C(O)C(O)C1.[Na+]
InChIInChI=1S/C7H12O6.Na/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h3-5,8-10,13H,1-2H2,(H,11,12);/q;+1/p-1
InChIKeyIJMBEMHHCZPEAG-UHFFFAOYSA-M
XLogP-6.65
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-6.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
CID 11256227
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate
CID 134820509
(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 70020564
trans-(3R,5R)-N-hexadecyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 42602888
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
CID 134536605
[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
CID 162471969
(3R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 167095046
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 162312714
3,4,5-trihydroxycyclohexane-1-carboxylate
CID 153412779
molecular hydrogen;8-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]octanoic acid
CID 158746173
trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
CID 156612513

Frequently Asked Questions

What is the IUPAC name of sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 24837051) is sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is O=C([O-])C1(O)CC(O)C(O)C(O)C1.[Na+].
What is the InChIKey of sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is IJMBEMHHCZPEAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O6.Na/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h3-5,8-10,13H,1-2H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 214.15 g/mol, XLogP of -6.65, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 24837051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).