4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C24H28O4S — CID 118461453

IUPAC4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCOc1ccccc1SCC(C)C1CC(O)=C(c2c(C)cc(C)cc2C)C(=O)O1
InChIInChI=1S/C24H28O4S/c1-14-10-15(2)22(16(3)11-14)23-18(25)12-20(28-24(23)26)17(4)13-29-21-9-7-6-8-19(21)27-5/h6-11,17,20,25H,12-13H2,1-5H3
InChIKeyAMHCWRPYBVRCPB-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.63
Rot. Bonds6

About 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 118461453) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID118461453
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCOc1ccccc1SCC(C)C1CC(O)=C(c2c(C)cc(C)cc2C)C(=O)O1
InChIInChI=1S/C24H28O4S/c1-14-10-15(2)22(16(3)11-14)23-18(25)12-20(28-24(23)26)17(4)13-29-21-9-7-6-8-19(21)27-5/h6-11,17,20,25H,12-13H2,1-5H3
InChIKeyAMHCWRPYBVRCPB-UHFFFAOYSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 118461453) is 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is COc1ccccc1SCC(C)C1CC(O)=C(c2c(C)cc(C)cc2C)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is AMHCWRPYBVRCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4S/c1-14-10-15(2)22(16(3)11-14)23-18(25)12-20(28-24(23)26)17(4)13-29-21-9-7-6-8-19(21)27-5/h6-11,17,20,25H,12-13H2,1-5H3.
What are the key properties of 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 412.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).