[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

C14H20O4 — CID 162908382

IUPAC[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC/C=C/C[C@H](C[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-3-4-5-7-12(17-11(2)15)10-13-8-6-9-14(16)18-13/h4-6,9,12-13H,3,7-8,10H2,1-2H3/b5-4+/t12-,13-/m1/s1
InChIKeyYKAIEQJKNLRONE-IJWDBEHRSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds6

About [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (PubChem CID 162908382) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
PubChem CID162908382
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC/C=C/C[C@H](C[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O4/c1-3-4-5-7-12(17-11(2)15)10-13-8-6-9-14(16)18-13/h4-6,9,12-13H,3,7-8,10H2,1-2H3/b5-4+/t12-,13-/m1/s1
InChIKeyYKAIEQJKNLRONE-IJWDBEHRSA-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'}

Analyze [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate with MolForge

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Related Compounds

2-Nonenoic acid gamma-lactone
CID 89559
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
Hexyl 2-hexenoate, (2E)-
CID 6435861
Butyl 2-decenoate
CID 5463906
5-hexylfuran-2(5H)-one
CID 102833
(+-)-Massoia lactone
CID 39914
Butyl oct-2-enoate
CID 93661
6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 132525151
(2R)-2-[(E)-4-oxopent-2-enyl]-2,3-dihydropyran-6-one
CID 10678930

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The IUPAC name of [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (CID 162908382) is [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is CC/C=C/C[C@H](C[C@H]1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The InChIKey is YKAIEQJKNLRONE-IJWDBEHRSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-7-12(17-11(2)15)10-13-8-6-9-14(16)18-13/h4-6,9,12-13H,3,7-8,10H2,1-2H3/b5-4+/t12-,13-/m1/s1.
What are the key properties of [(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-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,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is sourced from PubChem (CID 162908382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).