[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

C14H20O4 — CID 101125555

IUPAC[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
SMILESCCCC[C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-3-4-6-12(17-11(2)15)9-10-13-7-5-8-14(16)18-13/h5,8-10,12-13H,3-4,6-7H2,1-2H3/b10-9+/t12-,13+/m0/s1
InChIKeyNIMODSMHVSSGLL-CCJARXIYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds6

About [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (PubChem CID 101125555) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
PubChem CID101125555
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
SMILESCCCC[C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-3-4-6-12(17-11(2)15)9-10-13-7-5-8-14(16)18-13/h5,8-10,12-13H,3-4,6-7H2,1-2H3/b10-9+/t12-,13+/m0/s1
InChIKeyNIMODSMHVSSGLL-CCJARXIYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The IUPAC name of [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (CID 101125555) is [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is CCCC[C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The InChIKey is NIMODSMHVSSGLL-CCJARXIYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-6-12(17-11(2)15)9-10-13-7-5-8-14(16)18-13/h5,8-10,12-13H,3-4,6-7H2,1-2H3/b10-9+/t12-,13+/m0/s1.
What are the key properties of [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is sourced from PubChem (CID 101125555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).