methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate

C11H12O7 — CID 51409891

IUPACmethyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCOC(=O)[C@@]1(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/t11-/m0/s1
InChIKeyTWGZLLBNCWEGDE-NSHDSACASA-N
MW256.21 g/mol
LogP-0.16
Rot. Bonds4

About methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate

methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (PubChem CID 51409891) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
PubChem CID51409891
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Namemethyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCOC(=O)[C@@]1(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/t11-/m0/s1
InChIKeyTWGZLLBNCWEGDE-NSHDSACASA-N
XLogP-0.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
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-Hydroxy-3-(2-methyl-4,5-dioxotetrahydrofuran-2-yl)-4-oxo-pent-2-enoic acid, ethyl ester
CID 5363075
Methyl 3-ethyl-4-hydroxy-5-oxo-2-propylfuran-2-carboxylate
CID 13760984
Methyl 4-hydroxy-2-(3-methylbutanoyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
CID 67300196
(3S)-3-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
CID 141822663
(4S)-3-acetyl-4-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
CID 175952581
methyl (2R)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 51409890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The IUPAC name of methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (CID 51409891) is methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The canonical SMILES for methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is COC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O.
What is the InChIKey of methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The InChIKey is TWGZLLBNCWEGDE-NSHDSACASA-N. 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/t11-/m0/s1.
What are the key properties of methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate has a molecular weight of 256.21 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is sourced from PubChem (CID 51409891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).