4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C25H30O5S — CID 118461445

IUPAC4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1ccc(S(=O)(=O)CC(C)(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1
InChIInChI=1S/C25H30O5S/c1-15-7-9-19(10-8-15)31(28,29)14-25(5,6)21-13-20(26)23(24(27)30-21)22-17(3)11-16(2)12-18(22)4/h7-12,21,26H,13-14H2,1-6H3
InChIKeyLMYRYRXHVUUBNN-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.00
Rot. Bonds5

About 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 118461445) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID118461445
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1ccc(S(=O)(=O)CC(C)(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1
InChIInChI=1S/C25H30O5S/c1-15-7-9-19(10-8-15)31(28,29)14-25(5,6)21-13-20(26)23(24(27)30-21)22-17(3)11-16(2)12-18(22)4/h7-12,21,26H,13-14H2,1-6H3
InChIKeyLMYRYRXHVUUBNN-UHFFFAOYSA-N
XLogP5.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335581
4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 90196312
4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one
CID 118410540
4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461453
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
CID 90335519
2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 160991017
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 118461445) is 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1ccc(S(=O)(=O)CC(C)(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is LMYRYRXHVUUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-15-7-9-19(10-8-15)31(28,29)14-25(5,6)21-13-20(26)23(24(27)30-21)22-17(3)11-16(2)12-18(22)4/h7-12,21,26H,13-14H2,1-6H3.
What are the key properties of 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 442.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).