[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate

C16H20O6 — CID 10804714

IUPAC[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate
SMILESCOc1cc(/C=C/CCCCC=O)oc(=O)c1COC(C)=O
InChIInChI=1S/C16H20O6/c1-12(18)21-11-14-15(20-2)10-13(22-16(14)19)8-6-4-3-5-7-9-17/h6,8-10H,3-5,7,11H2,1-2H3/b8-6+
InChIKeyIYNBRWUVMKINED-SOFGYWHQSA-N
MW308.33 g/mol
LogP2.48
Rot. Bonds9

About [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate

[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate (PubChem CID 10804714) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate
PubChem CID10804714
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate
SMILESCOc1cc(/C=C/CCCCC=O)oc(=O)c1COC(C)=O
InChIInChI=1S/C16H20O6/c1-12(18)21-11-14-15(20-2)10-13(22-16(14)19)8-6-4-3-5-7-9-17/h6,8-10H,3-5,7,11H2,1-2H3/b8-6+
InChIKeyIYNBRWUVMKINED-SOFGYWHQSA-N
XLogP2.48
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prosolanapyrone III
CID 11748655
Prosolanapyrone II
CID 11822857
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Cladobotrin II
CID 10058877
4-Methoxy-5-methyl-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
CID 85106894
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
Xylaripyone F
CID 170989624
Multiforisin B
CID 10355536
Ethoxy-3-methyl-2-oxo-6-(1-propenyl)-2h-pyran-5-carboxaldehyde
CID 129687220
dimethyl (1Z,7Z,10Z)-15-oxatricyclo[10.2.1.02,7]pentadeca-1,7,10,13-tetraene-10,11-dicarboxylate
CID 134866807
Crotonaldehyde.ethyl sorbate.(e,e)-2,4-hexadienal
CID 155804029
Multiforisin D
CID 10365377

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate?
The IUPAC name of [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate (CID 10804714) is [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate.
What is the SMILES notation for [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate?
The canonical SMILES for [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate is COc1cc(/C=C/CCCCC=O)oc(=O)c1COC(C)=O.
What is the InChIKey of [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate?
The InChIKey is IYNBRWUVMKINED-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20O6/c1-12(18)21-11-14-15(20-2)10-13(22-16(14)19)8-6-4-3-5-7-9-17/h6,8-10H,3-5,7,11H2,1-2H3/b8-6+.
What are the key properties of [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate?
[4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate has a molecular weight of 308.33 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-oxo-6-[(E)-7-oxohept-1-enyl]pyran-3-yl]methyl acetate is sourced from PubChem (CID 10804714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).