[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate

C13H16O5 — CID 135074985

IUPAC[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H](CCC/C=C/C=O)O1
InChIInChI=1S/C13H16O5/c1-10(15)17-13-8-7-11(16)12(18-13)6-4-2-3-5-9-14/h3,5,7-9,12-13H,2,4,6H2,1H3/b5-3+/t12-,13-/m0/s1
InChIKeyXYQAITJZCRFZCM-CDBNLRSOSA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds6

About [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate

[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate (PubChem CID 135074985) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate
PubChem CID135074985
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H](CCC/C=C/C=O)O1
InChIInChI=1S/C13H16O5/c1-10(15)17-13-8-7-11(16)12(18-13)6-4-2-3-5-9-14/h3,5,7-9,12-13H,2,4,6H2,1H3/b5-3+/t12-,13-/m0/s1
InChIKeyXYQAITJZCRFZCM-CDBNLRSOSA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5S)-4-oxo-5-prop-2-enoyloxyhex-2-enoate
CID 101902749
(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
CID 134842944
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
2-dodecoxy-6-pentyl-2H-pyran-5-one
CID 20036404
6-butyl-2-dodecoxy-2H-pyran-5-one
CID 20036408
6-hexyl-2-octoxy-2H-pyran-5-one
CID 20036418
(6-methyl-5-oxo-2H-pyran-2-yl) butanoate
CID 20039181
6-Octyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039184
(6-nonyl-5-oxo-2H-pyran-2-yl) acetate
CID 20039185
ethyl (6-ethyl-5-oxo-2H-pyran-2-yl) carbonate
CID 20039186
(5-oxo-6-propyl-2H-pyran-2-yl) acetate
CID 20039188

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate?
The IUPAC name of [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate (CID 135074985) is [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate.
What is the SMILES notation for [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate?
The canonical SMILES for [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H](CCC/C=C/C=O)O1.
What is the InChIKey of [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate?
The InChIKey is XYQAITJZCRFZCM-CDBNLRSOSA-N. The full InChI is InChI=1S/C13H16O5/c1-10(15)17-13-8-7-11(16)12(18-13)6-4-2-3-5-9-14/h3,5,7-9,12-13H,2,4,6H2,1H3/b5-3+/t12-,13-/m0/s1.
What are the key properties of [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate?
[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate is sourced from PubChem (CID 135074985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).