[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C14H18O5 — CID 10754213

IUPAC[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H18O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,11-12H,8-9H2,2-4H3/t11-,12+/m1/s1
InChIKeyFZLBOGKWGGZLNY-NEPJUHHUSA-N
MW266.29 g/mol
LogP1.08
Rot. Bonds4

About [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10754213) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID10754213
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H18O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,11-12H,8-9H2,2-4H3/t11-,12+/m1/s1
InChIKeyFZLBOGKWGGZLNY-NEPJUHHUSA-N
XLogP1.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 10754213) is [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is C#CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FZLBOGKWGGZLNY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-8-17-12-7-6-10(15)11(19-12)9-18-13(16)14(2,3)4/h1,6-7,11-12H,8-9H2,2-4H3/t11-,12+/m1/s1.
What are the key properties of [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 266.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-5-oxo-2-prop-2-ynoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10754213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).