4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate

C11H11O7- — CID 101006156

IUPAC4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate
SMILESCOC(=O)C1(CC(C)=O)OC(=O)C([O-])=C1C(C)=O
InChIInChI=1S/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3/p-1
InChIKeyTWGZLLBNCWEGDE-UHFFFAOYSA-M
MW255.20 g/mol
LogP-1.36
Rot. Bonds4

About 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate

4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate (PubChem CID 101006156) has the molecular formula C11H11O7- and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate.

Molecular Properties

Compound Name4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate
PubChem CID101006156
Molecular FormulaC11H11O7-
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate
SMILESCOC(=O)C1(CC(C)=O)OC(=O)C([O-])=C1C(C)=O
InChIInChI=1S/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3/p-1
InChIKeyTWGZLLBNCWEGDE-UHFFFAOYSA-M
XLogP-1.36
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90882
Ethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90883
Methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate
CID 134880115
1-Methylethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 16205604
Propyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44144836
Butyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44145272
2-Furanacetic acid, 2,5-dihydro-2-(methoxycarbonyl)-3,4-dimethyl-5-oxo-, methyl ester
CID 587981
2-Hydroxy-3-(2-methyl-4,5-dioxotetrahydrofuran-2-yl)-4-oxo-pent-2-enoic acid, ethyl ester
CID 5363075
methyl (2R)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 51409890
methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 51409891
propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 98007573
propyl (2R)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 98007574

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate?
The IUPAC name of 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate (CID 101006156) is 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate.
What is the SMILES notation for 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate?
The canonical SMILES for 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate is COC(=O)C1(CC(C)=O)OC(=O)C([O-])=C1C(C)=O.
What is the InChIKey of 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate?
The InChIKey is TWGZLLBNCWEGDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O7/c1-5(12)4-11(10(16)17-3)7(6(2)13)8(14)9(15)18-11/h14H,4H2,1-3H3/p-1.
What are the key properties of 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate?
4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate has a molecular weight of 255.20 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate is sourced from PubChem (CID 101006156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).