methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate

C22H24O5S — CID 58515746

IUPACmethyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate
SMILESCOC(=O)OC1=C(c2cc(-c3ccsc3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C22H24O5S/c1-13-7-8-14(15-9-10-28-12-15)11-16(13)17-18(23)21(2,3)27-22(4,5)19(17)26-20(24)25-6/h7-12H,1-6H3
InChIKeyIGLSPIVMMVNNPR-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.37
Rot. Bonds3

About methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate

methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate (PubChem CID 58515746) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate
PubChem CID58515746
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Namemethyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate
SMILESCOC(=O)OC1=C(c2cc(-c3ccsc3)ccc2C)C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C22H24O5S/c1-13-7-8-14(15-9-10-28-12-15)11-16(13)17-18(23)21(2,3)27-22(4,5)19(17)26-20(24)25-6/h7-12H,1-6H3
InChIKeyIGLSPIVMMVNNPR-UHFFFAOYSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate?
The IUPAC name of methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate (CID 58515746) is methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate.
What is the SMILES notation for methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate?
The canonical SMILES for methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate is COC(=O)OC1=C(c2cc(-c3ccsc3)ccc2C)C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate?
The InChIKey is IGLSPIVMMVNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-13-7-8-14(15-9-10-28-12-15)11-16(13)17-18(23)21(2,3)27-22(4,5)19(17)26-20(24)25-6/h7-12H,1-6H3.
What are the key properties of methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate?
methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate has a molecular weight of 400.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2,2,6,6-tetramethyl-4-(2-methyl-5-thiophen-3-ylphenyl)-5-oxopyran-3-yl] carbonate is sourced from PubChem (CID 58515746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).