[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate

C11H16O5 — CID 54584293

IUPAC[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)C=CC1=O
InChIInChI=1S/C11H16O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,10-11H,6H2,1-3H3/t10-,11+/m1/s1
InChIKeyPPFPEVPUWVHUGF-MNOVXSKESA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate

[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate (PubChem CID 54584293) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate
PubChem CID54584293
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)C)C=CC1=O
InChIInChI=1S/C11H16O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,10-11H,6H2,1-3H3/t10-,11+/m1/s1
InChIKeyPPFPEVPUWVHUGF-MNOVXSKESA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate (CID 54584293) is [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)C)C=CC1=O.
What is the InChIKey of [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate?
The InChIKey is PPFPEVPUWVHUGF-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)15-11-5-4-9(13)10(16-11)6-14-8(3)12/h4-5,7,10-11H,6H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of [(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 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-propan-2-yloxy-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 54584293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).