[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate

C15H17NO8 — CID 53317535

IUPAC[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate
SMILESC#CCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C15H17NO8/c1-4-5-16-13(19)8-22-15-14(20)12(23-10(3)18)6-11(24-15)7-21-9(2)17/h1,6,11,15H,5,7-8H2,2-3H3,(H,16,19)/t11-,15-/m0/s1
InChIKeyWWDLEKKGXCXXMX-NHYWBVRUSA-N
MW339.30 g/mol
LogP-0.94
Rot. Bonds7

About [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate

[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate (PubChem CID 53317535) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate
PubChem CID53317535
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate
SMILESC#CCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C15H17NO8/c1-4-5-16-13(19)8-22-15-14(20)12(23-10(3)18)6-11(24-15)7-21-9(2)17/h1,6,11,15H,5,7-8H2,2-3H3,(H,16,19)/t11-,15-/m0/s1
InChIKeyWWDLEKKGXCXXMX-NHYWBVRUSA-N
XLogP-0.94
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate (CID 53317535) is [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate is C#CCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)C1=O.
What is the InChIKey of [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate?
The InChIKey is WWDLEKKGXCXXMX-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H17NO8/c1-4-5-16-13(19)8-22-15-14(20)12(23-10(3)18)6-11(24-15)7-21-9(2)17/h1,6,11,15H,5,7-8H2,2-3H3,(H,16,19)/t11-,15-/m0/s1.
What are the key properties of [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate?
[(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate has a molecular weight of 339.30 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-4-acetyloxy-5-oxo-6-[2-oxo-2-(prop-2-ynylamino)ethoxy]-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 53317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).