potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate

C13H16KNO7 — CID 23699966

IUPACpotassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
SMILESC[C@@H]1OC(ONc2ccc(C(=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C13H17NO7.K/c1-6-9(15)10(16)11(17)13(20-6)21-14-8-4-2-7(3-5-8)12(18)19;/h2-6,9-11,13-17H,1H3,(H,18,19);/q;+1/p-1/t6-,9-,10+,11+,13?;/m0./s1
InChIKeyXXTDTKXTNIZRLY-JBXIGMEISA-M
MW337.37 g/mol
LogP-4.77
Rot. Bonds4

About potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate

potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate (PubChem CID 23699966) has the molecular formula C13H16KNO7 and a molecular weight of 337.37 g/mol. Its IUPAC name is potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate.

Molecular Properties

Compound Namepotassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
PubChem CID23699966
Molecular FormulaC13H16KNO7
Molecular Weight337.37 g/mol
Exact Mass337.06
IUPAC Namepotassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
SMILESC[C@@H]1OC(ONc2ccc(C(=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C13H17NO7.K/c1-6-9(15)10(16)11(17)13(20-6)21-14-8-4-2-7(3-5-8)12(18)19;/h2-6,9-11,13-17H,1H3,(H,18,19);/q;+1/p-1/t6-,9-,10+,11+,13?;/m0./s1
InChIKeyXXTDTKXTNIZRLY-JBXIGMEISA-M
XLogP-4.77
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 5-4.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The IUPAC name of potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate (CID 23699966) is potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate.
What is the SMILES notation for potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The canonical SMILES for potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate is C[C@@H]1OC(ONc2ccc(C(=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O.[K+].
What is the InChIKey of potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The InChIKey is XXTDTKXTNIZRLY-JBXIGMEISA-M. The full InChI is InChI=1S/C13H17NO7.K/c1-6-9(15)10(16)11(17)13(20-6)21-14-8-4-2-7(3-5-8)12(18)19;/h2-6,9-11,13-17H,1H3,(H,18,19);/q;+1/p-1/t6-,9-,10+,11+,13?;/m0./s1.
What are the key properties of potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate has a molecular weight of 337.37 g/mol, XLogP of -4.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate is sourced from PubChem (CID 23699966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).