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

C27H34O6S — CID 54682280

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C27H34O6S/c1-17-14-23(20(26(2,3)4)15-22(17)32-13-12-28)34-24-21(30)16-27(5,33-25(24)31)11-10-18-6-8-19(29)9-7-18/h6-9,14-15,28-30H,10-13,16H2,1-5H3
InChIKeyLSUBTLVWVFKVNT-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.57
Rot. Bonds8

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one (PubChem CID 54682280) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
PubChem CID54682280
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C27H34O6S/c1-17-14-23(20(26(2,3)4)15-22(17)32-13-12-28)34-24-21(30)16-27(5,33-25(24)31)11-10-18-6-8-19(29)9-7-18/h6-9,14-15,28-30H,10-13,16H2,1-5H3
InChIKeyLSUBTLVWVFKVNT-UHFFFAOYSA-N
XLogP5.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one (CID 54682280) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO.
What is the InChIKey of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?
The InChIKey is LSUBTLVWVFKVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6S/c1-17-14-23(20(26(2,3)4)15-22(17)32-13-12-28)34-24-21(30)16-27(5,33-25(24)31)11-10-18-6-8-19(29)9-7-18/h6-9,14-15,28-30H,10-13,16H2,1-5H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one has a molecular weight of 486.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 54682280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).