[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate

C13H16O6 — CID 101140421

IUPAC[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@](COC(C)=O)(CC(=O)C1)O2
InChIInChI=1S/C13H16O6/c1-9(14)17-7-12-3-4-13(19-12,6-11(16)5-12)8-18-10(2)15/h3-4H,5-8H2,1-2H3/t12-,13+
InChIKeyGNYUXGZGGUOZDB-BETUJISGSA-N
MW268.26 g/mol
LogP0.54
Rot. Bonds4

About [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate

[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (PubChem CID 101140421) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
PubChem CID101140421
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@](COC(C)=O)(CC(=O)C1)O2
InChIInChI=1S/C13H16O6/c1-9(14)17-7-12-3-4-13(19-12,6-11(16)5-12)8-18-10(2)15/h3-4H,5-8H2,1-2H3/t12-,13+
InChIKeyGNYUXGZGGUOZDB-BETUJISGSA-N
XLogP0.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate with MolForge

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Related Compounds

(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11264617
tert-butyl (1R,5R)-7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 134963902
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925759
(1R,5S)-1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10583222
1-(Hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85194977
4,4-Dimethoxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]oct-6-en-2-one
CID 58609526
1,5-Bis-methoxymethyl-8-oxa-bicyclo[3.2.1]oct-6-en-3-one
CID 68733134
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628543
[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
CID 10013863
(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10512714
(3-Oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate
CID 13182321
(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15194324

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The IUPAC name of [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (CID 101140421) is [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12C=C[C@@](COC(C)=O)(CC(=O)C1)O2.
What is the InChIKey of [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The InChIKey is GNYUXGZGGUOZDB-BETUJISGSA-N. The full InChI is InChI=1S/C13H16O6/c1-9(14)17-7-12-3-4-13(19-12,6-11(16)5-12)8-18-10(2)15/h3-4H,5-8H2,1-2H3/t12-,13+.
What are the key properties of [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
[(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate has a molecular weight of 268.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-(acetyloxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is sourced from PubChem (CID 101140421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).