diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate

C15H20O6 — CID 12966059

IUPACdiethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccco1
InChIInChI=1S/C15H20O6/c1-4-19-14(17)13(15(18)20-5-2)11(9-10(3)16)12-7-6-8-21-12/h6-8,11,13H,4-5,9H2,1-3H3/t11-/m1/s1
InChIKeyDCJXURJTPSSVLB-LLVKDONJSA-N
MW296.32 g/mol
LogP2.08
Rot. Bonds8

About diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate

diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate (PubChem CID 12966059) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
PubChem CID12966059
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccco1
InChIInChI=1S/C15H20O6/c1-4-19-14(17)13(15(18)20-5-2)11(9-10(3)16)12-7-6-8-21-12/h6-8,11,13H,4-5,9H2,1-3H3/t11-/m1/s1
InChIKeyDCJXURJTPSSVLB-LLVKDONJSA-N
XLogP2.08
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 4,4-dicyano-3-(furan-2-yl)butanoate
CID 11020747
4-chloro-4-(furan-2-yl)butan-2-one
CID 70536237
methyl (2R,3R)-3-(furan-2-yl)-5-oxo-2-phenylhexanoate
CID 638410
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11379796
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
CID 52997745
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate (CID 12966059) is diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccco1.
What is the InChIKey of diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate?
The InChIKey is DCJXURJTPSSVLB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-19-14(17)13(15(18)20-5-2)11(9-10(3)16)12-7-6-8-21-12/h6-8,11,13H,4-5,9H2,1-3H3/t11-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate?
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate has a molecular weight of 296.32 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate is sourced from PubChem (CID 12966059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).