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

C29H38O6S — CID 54688085

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(O)cc2)CC(O)=C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1
InChIInChI=1S/C29H38O6S/c1-6-12-29(13-11-20-7-9-21(31)10-8-20)18-23(32)26(27(33)35-29)36-25-16-19(2)24(34-15-14-30)17-22(25)28(3,4)5/h7-10,16-17,30-32H,6,11-15,18H2,1-5H3
InChIKeyFKPKQPWVJXNGSS-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.35
Rot. Bonds10

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one (PubChem CID 54688085) has the molecular formula C29H38O6S and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-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-propyl-3H-pyran-6-one
PubChem CID54688085
Molecular FormulaC29H38O6S
Molecular Weight514.68 g/mol
Exact Mass514.24
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(O)cc2)CC(O)=C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1
InChIInChI=1S/C29H38O6S/c1-6-12-29(13-11-20-7-9-21(31)10-8-20)18-23(32)26(27(33)35-29)36-25-16-19(2)24(34-15-14-30)17-22(25)28(3,4)5/h7-10,16-17,30-32H,6,11-15,18H2,1-5H3
InChIKeyFKPKQPWVJXNGSS-UHFFFAOYSA-N
XLogP6.35
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
CID 70253780
(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 100971234
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688088
3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione
CID 91895585
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
CID 54688055
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate
CID 54688043
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
CID 54688484
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate
CID 54688476
(2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 100971276
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54713183
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688037
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
CID 54718229

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-propyl-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-propyl-3H-pyran-6-one (CID 54688085) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-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-propyl-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-propyl-3H-pyran-6-one is CCCC1(CCc2ccc(O)cc2)CC(O)=C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1.
What is the InChIKey of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one?
The InChIKey is FKPKQPWVJXNGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6S/c1-6-12-29(13-11-20-7-9-21(31)10-8-20)18-23(32)26(27(33)35-29)36-25-16-19(2)24(34-15-14-30)17-22(25)28(3,4)5/h7-10,16-17,30-32H,6,11-15,18H2,1-5H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one has a molecular weight of 514.68 g/mol, XLogP of 6.35, 10 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-propyl-3H-pyran-6-one is sourced from PubChem (CID 54688085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).