3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione

C25H30O5S — CID 54046829

IUPAC3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C25H30O5S/c1-15-12-21(18(13-19(15)27)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(26)9-7-16/h6-9,12-13,22,26-27H,10-11,14H2,1-5H3
InChIKeyLQDUAFRWYTXIFN-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.07
Rot. Bonds5

About 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione

3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione (PubChem CID 54046829) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
PubChem CID54046829
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C25H30O5S/c1-15-12-21(18(13-19(15)27)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(26)9-7-16/h6-9,12-13,22,26-27H,10-11,14H2,1-5H3
InChIKeyLQDUAFRWYTXIFN-UHFFFAOYSA-N
XLogP5.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione (CID 54046829) is 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O.
What is the InChIKey of 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The InChIKey is LQDUAFRWYTXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-15-12-21(18(13-19(15)27)24(2,3)4)31-22-20(28)14-25(5,30-23(22)29)11-10-16-6-8-17(26)9-7-16/h6-9,12-13,22,26-27H,10-11,14H2,1-5H3.
What are the key properties of 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione has a molecular weight of 442.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione is sourced from PubChem (CID 54046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).