ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate

C11H16O5 — CID 155540223

IUPACethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
SMILESCCOC(=O)CC[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O5/c1-4-15-9(12)5-6-11(14)8(3)7(2)10(13)16-11/h14H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyNMIZFAKMLYNAST-NSHDSACASA-N
MW228.24 g/mol
LogP0.91
Rot. Bonds4

About ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate

ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate (PubChem CID 155540223) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
PubChem CID155540223
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
SMILESCCOC(=O)CC[C@]1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O5/c1-4-15-9(12)5-6-11(14)8(3)7(2)10(13)16-11/h14H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyNMIZFAKMLYNAST-NSHDSACASA-N
XLogP0.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate (CID 155540223) is ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate is CCOC(=O)CC[C@]1(O)OC(=O)C(C)=C1C.
What is the InChIKey of ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The InChIKey is NMIZFAKMLYNAST-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O5/c1-4-15-9(12)5-6-11(14)8(3)7(2)10(13)16-11/h14H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate has a molecular weight of 228.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate is sourced from PubChem (CID 155540223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).