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

C14H22KNO8 — CID 162659040

IUPACpotassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCCO[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/C14H23NO8.K/c1-3-6-22-14(13(20)21)5-4-9(15-8(2)17)12(23-14)11(19)10(18)7-16;/h4-5,9-12,16,18-19H,3,6-7H2,1-2H3,(H,15,17)(H,20,21);/q;+1/p-1/t9-,10-,11-,12-,14+;/m1./s1
InChIKeyJFHOKMCASPOYSN-FQXSYBDXSA-M
MW371.43 g/mol
LogP-5.96
Rot. Bonds8

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

potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 162659040) has the molecular formula C14H22KNO8 and a molecular weight of 371.43 g/mol. Its IUPAC name is potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namepotassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID162659040
Molecular FormulaC14H22KNO8
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Namepotassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCCO[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/C14H23NO8.K/c1-3-6-22-14(13(20)21)5-4-9(15-8(2)17)12(23-14)11(19)10(18)7-16;/h4-5,9-12,16,18-19H,3,6-7H2,1-2H3,(H,15,17)(H,20,21);/q;+1/p-1/t9-,10-,11-,12-,14+;/m1./s1
InChIKeyJFHOKMCASPOYSN-FQXSYBDXSA-M
XLogP-5.96
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 5-5.96
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-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (CID 162659040) is potassium (2R,3R,6S)-3-acetamido-6-propoxy-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-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is CCCO[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-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is JFHOKMCASPOYSN-FQXSYBDXSA-M. The full InChI is InChI=1S/C14H23NO8.K/c1-3-6-22-14(13(20)21)5-4-9(15-8(2)17)12(23-14)11(19)10(18)7-16;/h4-5,9-12,16,18-19H,3,6-7H2,1-2H3,(H,15,17)(H,20,21);/q;+1/p-1/t9-,10-,11-,12-,14+;/m1./s1.
What are the key properties of potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
potassium (2R,3R,6S)-3-acetamido-6-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 371.43 g/mol, XLogP of -5.96, 8 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-propoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 162659040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).