[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium

C9H14NO5+ — CID 163495087

IUPAC[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium
SMILESCC(=O)NC1=CC[C@@H](COC[OH2+])OC1=O
InChIInChI=1S/C9H13NO5/c1-6(12)10-8-3-2-7(4-14-5-11)15-9(8)13/h3,7,11H,2,4-5H2,1H3,(H,10,12)/p+1/t7-/m0/s1
InChIKeyCPZXKOJCHGNPKK-ZETCQYMHSA-O
MW216.21 g/mol
LogP-0.98
Rot. Bonds4

About [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium

[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium (PubChem CID 163495087) has the molecular formula C9H14NO5+ and a molecular weight of 216.21 g/mol. Its IUPAC name is [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium.

Molecular Properties

Compound Name[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium
PubChem CID163495087
Molecular FormulaC9H14NO5+
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium
SMILESCC(=O)NC1=CC[C@@H](COC[OH2+])OC1=O
InChIInChI=1S/C9H13NO5/c1-6(12)10-8-3-2-7(4-14-5-11)15-9(8)13/h3,7,11H,2,4-5H2,1H3,(H,10,12)/p+1/t7-/m0/s1
InChIKeyCPZXKOJCHGNPKK-ZETCQYMHSA-O
XLogP-0.98
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium?
The IUPAC name of [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium (CID 163495087) is [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium.
What is the SMILES notation for [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium?
The canonical SMILES for [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium is CC(=O)NC1=CC[C@@H](COC[OH2+])OC1=O.
What is the InChIKey of [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium?
The InChIKey is CPZXKOJCHGNPKK-ZETCQYMHSA-O. The full InChI is InChI=1S/C9H13NO5/c1-6(12)10-8-3-2-7(4-14-5-11)15-9(8)13/h3,7,11H,2,4-5H2,1H3,(H,10,12)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium?
[(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium has a molecular weight of 216.21 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-acetamido-6-oxo-2,3-dihydropyran-2-yl]methoxymethyloxidanium is sourced from PubChem (CID 163495087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).