methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

C25H29F3O4S — CID 90189048

IUPACmethyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CC(C)(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29F3O4S/c1-15-12-16(2)21(17(3)13-15)22(23(30)32-5)20(29)14-24(4,31)10-11-33-19-8-6-18(7-9-19)25(26,27)28/h6-9,12-13,22,31H,10-11,14H2,1-5H3
InChIKeyLQKDAGGLEPUDHF-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.78
Rot. Bonds9

About methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (PubChem CID 90189048) has the molecular formula C25H29F3O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
PubChem CID90189048
Molecular FormulaC25H29F3O4S
Molecular Weight482.56 g/mol
Exact Mass482.17
IUPAC Namemethyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CC(C)(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29F3O4S/c1-15-12-16(2)21(17(3)13-15)22(23(30)32-5)20(29)14-24(4,31)10-11-33-19-8-6-18(7-9-19)25(26,27)28/h6-9,12-13,22,31H,10-11,14H2,1-5H3
InChIKeyLQKDAGGLEPUDHF-UHFFFAOYSA-N
XLogP5.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (CID 90189048) is methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is COC(=O)C(C(=O)CC(C)(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The InChIKey is LQKDAGGLEPUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O4S/c1-15-12-16(2)21(17(3)13-15)22(23(30)32-5)20(29)14-24(4,31)10-11-33-19-8-6-18(7-9-19)25(26,27)28/h6-9,12-13,22,31H,10-11,14H2,1-5H3.
What are the key properties of methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate has a molecular weight of 482.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-methyl-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 90189048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).