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

C15H24KNO8 — CID 162662270

IUPACpotassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCCCO[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/C15H25NO8.K/c1-3-4-7-23-15(14(21)22)6-5-10(16-9(2)18)13(24-15)12(20)11(19)8-17;/h5-6,10-13,17,19-20H,3-4,7-8H2,1-2H3,(H,16,18)(H,21,22);/q;+1/p-1/t10-,11-,12-,13-,15+;/m1./s1
InChIKeyVHROESOJXNDUPU-ZANLMATLSA-M
MW385.45 g/mol
LogP-5.57
Rot. Bonds9

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

potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 162662270) has the molecular formula C15H24KNO8 and a molecular weight of 385.45 g/mol. Its IUPAC name is potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namepotassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID162662270
Molecular FormulaC15H24KNO8
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namepotassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCCCCO[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/C15H25NO8.K/c1-3-4-7-23-15(14(21)22)6-5-10(16-9(2)18)13(24-15)12(20)11(19)8-17;/h5-6,10-13,17,19-20H,3-4,7-8H2,1-2H3,(H,16,18)(H,21,22);/q;+1/p-1/t10-,11-,12-,13-,15+;/m1./s1
InChIKeyVHROESOJXNDUPU-ZANLMATLSA-M
XLogP-5.57
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 5-5.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (CID 162662270) is potassium (2R,3R,6S)-3-acetamido-6-butoxy-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-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is CCCCO[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-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is VHROESOJXNDUPU-ZANLMATLSA-M. The full InChI is InChI=1S/C15H25NO8.K/c1-3-4-7-23-15(14(21)22)6-5-10(16-9(2)18)13(24-15)12(20)11(19)8-17;/h5-6,10-13,17,19-20H,3-4,7-8H2,1-2H3,(H,16,18)(H,21,22);/q;+1/p-1/t10-,11-,12-,13-,15+;/m1./s1.
What are the key properties of potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
potassium (2R,3R,6S)-3-acetamido-6-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 385.45 g/mol, XLogP of -5.57, 9 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-butoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 162662270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).