methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate

C14H14O5S — CID 71704820

IUPACmethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C14H14O5S/c1-8-6-10(15)13(17)14(19-8)9(7-12(16)18-2)11-4-3-5-20-11/h3-6,9,17H,7H2,1-2H3
InChIKeyUJDIINLFNMOOOQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate (PubChem CID 71704820) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate
PubChem CID71704820
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C14H14O5S/c1-8-6-10(15)13(17)14(19-8)9(7-12(16)18-2)11-4-3-5-20-11/h3-6,9,17H,7H2,1-2H3
InChIKeyUJDIINLFNMOOOQ-UHFFFAOYSA-N
XLogP2.41
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-Thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616470
2-Thiophen-2-ylbutanedioic acid
CID 6612431
Methyl 2-thienoylpyruvic acid
CID 129780790
(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one
CID 71734656
4-Methoxy-4-oxo-3-(thiophen-2-ylmethyl)butanoic acid
CID 73110592
methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578037
methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
CID 138979533
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(thiophen-3-yl)propanoate
CID 71706805
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
CID 97265744
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-thiophen-3-ylpropanoate
CID 97265745
2-Hydroxy-3-(thiophen-2-yl)methyl-5-methoxy-1,4-benzoquinone
CID 619544
4-[(2-Methylpropan-2-yl)oxy]-4-oxo-2-(thiophen-2-ylmethyl)butanoic acid
CID 10199317

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate (CID 71704820) is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate is COC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate?
The InChIKey is UJDIINLFNMOOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-8-6-10(15)13(17)14(19-8)9(7-12(16)18-2)11-4-3-5-20-11/h3-6,9,17H,7H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate?
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate has a molecular weight of 294.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 71704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).