[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate

C17H20O6 — CID 25215301

IUPAC[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
SMILESCC(=O)OC1(/C=C(/C)CCC2=CCOC2=O)C=C(C)C(=O)CO1
InChIInChI=1S/C17H20O6/c1-11(4-5-14-6-7-21-16(14)20)8-17(23-13(3)18)9-12(2)15(19)10-22-17/h6,8-9H,4-5,7,10H2,1-3H3/b11-8-
InChIKeyVFBTUTOHTDOTSA-FLIBITNWSA-N
MW320.34 g/mol
LogP2.00
Rot. Bonds5

About [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate

[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate (PubChem CID 25215301) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
PubChem CID25215301
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
SMILESCC(=O)OC1(/C=C(/C)CCC2=CCOC2=O)C=C(C)C(=O)CO1
InChIInChI=1S/C17H20O6/c1-11(4-5-14-6-7-21-16(14)20)8-17(23-13(3)18)9-12(2)15(19)10-22-17/h6,8-9H,4-5,7,10H2,1-3H3/b11-8-
InChIKeyVFBTUTOHTDOTSA-FLIBITNWSA-N
XLogP2.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate?
The IUPAC name of [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate (CID 25215301) is [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate.
What is the SMILES notation for [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate?
The canonical SMILES for [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate is CC(=O)OC1(/C=C(/C)CCC2=CCOC2=O)C=C(C)C(=O)CO1.
What is the InChIKey of [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate?
The InChIKey is VFBTUTOHTDOTSA-FLIBITNWSA-N. The full InChI is InChI=1S/C17H20O6/c1-11(4-5-14-6-7-21-16(14)20)8-17(23-13(3)18)9-12(2)15(19)10-22-17/h6,8-9H,4-5,7,10H2,1-3H3/b11-8-.
What are the key properties of [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate?
[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate is sourced from PubChem (CID 25215301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).