methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate

C26H34O4S — CID 67573576

IUPACmethyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate
SMILESCCC(C)(SCc1ccc(OC)cc1)C(=O)C(CC(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H34O4S/c1-8-26(5,31-16-20-9-11-21(29-6)12-10-20)25(28)22(15-23(27)30-7)24-18(3)13-17(2)14-19(24)4/h9-14,22H,8,15-16H2,1-7H3
InChIKeyJBOCRQPHTADBNE-UHFFFAOYSA-N
MW442.62 g/mol
LogP5.94
Rot. Bonds10

About methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate

methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate (PubChem CID 67573576) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate
PubChem CID67573576
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Namemethyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate
SMILESCCC(C)(SCc1ccc(OC)cc1)C(=O)C(CC(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H34O4S/c1-8-26(5,31-16-20-9-11-21(29-6)12-10-20)25(28)22(15-23(27)30-7)24-18(3)13-17(2)14-19(24)4/h9-14,22H,8,15-16H2,1-7H3
InChIKeyJBOCRQPHTADBNE-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate (CID 67573576) is methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate is CCC(C)(SCc1ccc(OC)cc1)C(=O)C(CC(=O)OC)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate?
The InChIKey is JBOCRQPHTADBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S/c1-8-26(5,31-16-20-9-11-21(29-6)12-10-20)25(28)22(15-23(27)30-7)24-18(3)13-17(2)14-19(24)4/h9-14,22H,8,15-16H2,1-7H3.
What are the key properties of methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate?
methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate has a molecular weight of 442.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 67573576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).