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

C13H16O7 — CID 98007573

IUPACpropyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCCCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O
InChIInChI=1S/C13H16O7/c1-4-5-19-12(18)13(6-7(2)14)9(8(3)15)10(16)11(17)20-13/h16H,4-6H2,1-3H3/t13-/m0/s1
InChIKeySGDCBRHHICWCPX-ZDUSSCGKSA-N
MW284.26 g/mol
LogP0.62
Rot. Bonds6

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

propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (PubChem CID 98007573) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
PubChem CID98007573
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namepropyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCCCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O
InChIInChI=1S/C13H16O7/c1-4-5-19-12(18)13(6-7(2)14)9(8(3)15)10(16)11(17)20-13/h16H,4-6H2,1-3H3/t13-/m0/s1
InChIKeySGDCBRHHICWCPX-ZDUSSCGKSA-N
XLogP0.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.62
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
2-[2-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-oxoethyl]-2-hydroxy-4-oxopentanoic acid
CID 70645524
(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid
CID 70881455
(3S)-3-[(2S)-2-acetyl-3,4-dihydroxy-5-oxofuran-2-yl]-3,4-dihydroxyhexane-2,5-dione
CID 141822663

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The IUPAC name of propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (CID 98007573) is propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.
What is the SMILES notation for propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The canonical SMILES for propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is CCCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O.
What is the InChIKey of propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The InChIKey is SGDCBRHHICWCPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O7/c1-4-5-19-12(18)13(6-7(2)14)9(8(3)15)10(16)11(17)20-13/h16H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is sourced from PubChem (CID 98007573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).