methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate

C11H14O5 — CID 101472981

IUPACmethyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc([C@@H](C)O)o1
InChIInChI=1S/C11H14O5/c1-7(12)9-4-5-10(16-9)8(13)3-6-11(14)15-2/h4-5,7,12H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyGTUBQHDUMJNQSV-SSDOTTSWSA-N
MW226.23 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate

methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate (PubChem CID 101472981) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate
PubChem CID101472981
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc([C@@H](C)O)o1
InChIInChI=1S/C11H14O5/c1-7(12)9-4-5-10(16-9)8(13)3-6-11(14)15-2/h4-5,7,12H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyGTUBQHDUMJNQSV-SSDOTTSWSA-N
XLogP1.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate (CID 101472981) is methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc([C@@H](C)O)o1.
What is the InChIKey of methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate?
The InChIKey is GTUBQHDUMJNQSV-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)9-4-5-10(16-9)8(13)3-6-11(14)15-2/h4-5,7,12H,3,6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate?
methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate has a molecular weight of 226.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1R)-1-hydroxyethyl]furan-2-yl]-4-oxobutanoate is sourced from PubChem (CID 101472981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).