(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate

C17H20O3S — CID 68961757

IUPAC(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
SMILESCc1cc(C)c(COC(=O)C(CO)c2cccs2)c(C)c1
InChIInChI=1S/C17H20O3S/c1-11-7-12(2)15(13(3)8-11)10-20-17(19)14(9-18)16-5-4-6-21-16/h4-8,14,18H,9-10H2,1-3H3
InChIKeySNOXWEJDZPWMBJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.49
Rot. Bonds5

About (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate

(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate (PubChem CID 68961757) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
PubChem CID68961757
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
SMILESCc1cc(C)c(COC(=O)C(CO)c2cccs2)c(C)c1
InChIInChI=1S/C17H20O3S/c1-11-7-12(2)15(13(3)8-11)10-20-17(19)14(9-18)16-5-4-6-21-16/h4-8,14,18H,9-10H2,1-3H3
InChIKeySNOXWEJDZPWMBJ-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate (CID 68961757) is (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate is Cc1cc(C)c(COC(=O)C(CO)c2cccs2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate?
The InChIKey is SNOXWEJDZPWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-11-7-12(2)15(13(3)8-11)10-20-17(19)14(9-18)16-5-4-6-21-16/h4-8,14,18H,9-10H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate?
(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate has a molecular weight of 304.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 68961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).