[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate

C12H16O4 — CID 102430834

IUPAC[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate
SMILESC=CCCC[C@@H]1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3/t11-,12?/m0/s1
InChIKeySOZXZWKWBPPEDT-PXYINDEMSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate

[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate (PubChem CID 102430834) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate
PubChem CID102430834
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate
SMILESC=CCCC[C@@H]1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3/t11-,12?/m0/s1
InChIKeySOZXZWKWBPPEDT-PXYINDEMSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305418
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
(2S,6S)-6-Methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 71413762
1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
CID 11995612
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
CID 25215301
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5S)-4-oxo-5-prop-2-enoyloxyhex-2-enoate
CID 101902749
(5-Oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
CID 122382413
(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

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate?
The IUPAC name of [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate (CID 102430834) is [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate.
What is the SMILES notation for [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate?
The canonical SMILES for [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate is C=CCCC[C@@H]1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate?
The InChIKey is SOZXZWKWBPPEDT-PXYINDEMSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3/t11-,12?/m0/s1.
What are the key properties of [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate?
[(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-oxo-6-pent-4-enyl-2H-pyran-2-yl] acetate is sourced from PubChem (CID 102430834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).