dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate

C14H16O5S — CID 155930143

IUPACdimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccs2)=CC(C)O1
InChIInChI=1S/C14H16O5S/c1-9-7-10(11-5-4-6-20-11)8-14(19-9,12(15)17-2)13(16)18-3/h4-7,9H,8H2,1-3H3
InChIKeyLJMIPGPPKCVRGS-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.03
Rot. Bonds3

About dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate

dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate (PubChem CID 155930143) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate
PubChem CID155930143
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namedimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccs2)=CC(C)O1
InChIInChI=1S/C14H16O5S/c1-9-7-10(11-5-4-6-20-11)8-14(19-9,12(15)17-2)13(16)18-3/h4-7,9H,8H2,1-3H3
InChIKeyLJMIPGPPKCVRGS-UHFFFAOYSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate (CID 155930143) is dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2cccs2)=CC(C)O1.
What is the InChIKey of dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate?
The InChIKey is LJMIPGPPKCVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-9-7-10(11-5-4-6-20-11)8-14(19-9,12(15)17-2)13(16)18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate?
dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 155930143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).