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

C11H14O5 — CID 11264617

IUPAC[(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@](CO)(CC(=O)C1)O2
InChIInChI=1S/C11H14O5/c1-8(13)15-7-11-3-2-10(6-12,16-11)4-9(14)5-11/h2-3,12H,4-7H2,1H3/t10-,11+/m0/s1
InChIKeyQOMGZLFRQMUMEH-WDEREUQCSA-N
MW226.23 g/mol
LogP-0.03
Rot. Bonds3

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

[(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (PubChem CID 11264617) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
PubChem CID11264617
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@](CO)(CC(=O)C1)O2
InChIInChI=1S/C11H14O5/c1-8(13)15-7-11-3-2-10(6-12,16-11)4-9(14)5-11/h2-3,12H,4-7H2,1H3/t10-,11+/m0/s1
InChIKeyQOMGZLFRQMUMEH-WDEREUQCSA-N
XLogP-0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-Bis(acetoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101140421
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1S,4S,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897876
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925774
(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
1,5-Bis-methoxymethyl-8-oxa-bicyclo[3.2.1]oct-6-en-3-one
CID 68733134
[(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-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10725562
(3-Oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate
CID 13182321

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (CID 11264617) is [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12C=C[C@@](CO)(CC(=O)C1)O2.
What is the InChIKey of [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The InChIKey is QOMGZLFRQMUMEH-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14O5/c1-8(13)15-7-11-3-2-10(6-12,16-11)4-9(14)5-11/h2-3,12H,4-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
[(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate has a molecular weight of 226.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-(hydroxymethyl)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is sourced from PubChem (CID 11264617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).