potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate

C13H20KNO8 — CID 162662808

IUPACpotassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCO[C@@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+]
InChIInChI=1S/C13H21NO8.K/c1-3-21-13(12(19)20)5-4-8(14-7(2)16)11(22-13)10(18)9(17)6-15;/h4-5,8-11,15,17-18H,3,6H2,1-2H3,(H,14,16)(H,19,20);/q;+1/p-1/t8-,9-,10-,11-,13+;/m1./s1
InChIKeyORMFVTGYODBWRZ-OJRRRKLPSA-M
MW357.40 g/mol
LogP-6.35
Rot. Bonds7

About potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate

potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 162662808) has the molecular formula C13H20KNO8 and a molecular weight of 357.40 g/mol. Its IUPAC name is potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namepotassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID162662808
Molecular FormulaC13H20KNO8
Molecular Weight357.40 g/mol
Exact Mass357.08
IUPAC Namepotassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCO[C@@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+]
InChIInChI=1S/C13H21NO8.K/c1-3-21-13(12(19)20)5-4-8(14-7(2)16)11(22-13)10(18)9(17)6-15;/h4-5,8-11,15,17-18H,3,6H2,1-2H3,(H,14,16)(H,19,20);/q;+1/p-1/t8-,9-,10-,11-,13+;/m1./s1
InChIKeyORMFVTGYODBWRZ-OJRRRKLPSA-M
XLogP-6.35
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 5-6.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (CID 162662808) is potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is CCO[C@@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+].
What is the InChIKey of potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is ORMFVTGYODBWRZ-OJRRRKLPSA-M. The full InChI is InChI=1S/C13H21NO8.K/c1-3-21-13(12(19)20)5-4-8(14-7(2)16)11(22-13)10(18)9(17)6-15;/h4-5,8-11,15,17-18H,3,6H2,1-2H3,(H,14,16)(H,19,20);/q;+1/p-1/t8-,9-,10-,11-,13+;/m1./s1.
What are the key properties of potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 357.40 g/mol, XLogP of -6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R,3R,6S)-3-acetamido-6-ethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 162662808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).