5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

C27H34O5S — CID 54688859

IUPAC5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,28-30H,11-12,15H2,1-6H3
InChIKeyXEADQQOPMRUIEE-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.54
Rot. Bonds6

About 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54688859) has the molecular formula C27H34O5S and a molecular weight of 470.63 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54688859
Molecular FormulaC27H34O5S
Molecular Weight470.63 g/mol
Exact Mass470.21
IUPAC Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,28-30H,11-12,15H2,1-6H3
InChIKeyXEADQQOPMRUIEE-UHFFFAOYSA-N
XLogP6.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-2-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-2-propan-2-yl-3H-pyran-6-one
CID 44381223
2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((methylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-
CID 54688491
(+-)-2H-Pyran-2-one, 6-cyclohexyl-3-((2-(1,1-dimethylethyl)-5-methyl-4-((phenylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-
CID 54688479
(+-)-Benzenesulfonic acid, 4-cyano-, 4-((6-cyclohexyl-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
CID 54688480
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-3H-pyran-6-one
CID 54686387
(+-)-2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((phenylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-
CID 54682816
3-(2-tert-Butyl-4-hydroxy-5-methyl-phenylthio)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one
CID 54688092
(+-)-2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((methylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-
CID 54688100
(+-)-Benzenesulfonic acid, 4-fluoro-, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
CID 54688470
(+-)-Benzenesulfonic acid, 4-cyano-, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
CID 54688471
(+-)-2-Thiophenesulfonic acid, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
CID 54688472
(+-)-2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((phenylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-methyl-
CID 54688476

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54688859) is 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O.
What is the InChIKey of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is XEADQQOPMRUIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,28-30H,11-12,15H2,1-6H3.
What are the key properties of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 470.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54688859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).