5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one

C24H29NO4S — CID 142827945

IUPAC5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C24H29NO4S/c1-14-11-21(18(13-19(14)25)24(2,3)4)30-22-20(27)12-17(29-23(22)28)10-7-15-5-8-16(26)9-6-15/h5-6,8-9,11,13,17,26-27H,7,10,12,25H2,1-4H3
InChIKeyRZYJHOLCYVUWSE-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.39
Rot. Bonds5

About 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one (PubChem CID 142827945) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one
PubChem CID142827945
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C24H29NO4S/c1-14-11-21(18(13-19(14)25)24(2,3)4)30-22-20(27)12-17(29-23(22)28)10-7-15-5-8-16(26)9-6-15/h5-6,8-9,11,13,17,26-27H,7,10,12,25H2,1-4H3
InChIKeyRZYJHOLCYVUWSE-UHFFFAOYSA-N
XLogP5.39
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane
CID 142828076
(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-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
CID 54688055
(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-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688088
[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
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione
CID 91931114
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
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
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
2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
CID 54688045

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one (CID 142827945) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one?
The InChIKey is RZYJHOLCYVUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-14-11-21(18(13-19(14)25)24(2,3)4)30-22-20(27)12-17(29-23(22)28)10-7-15-5-8-16(26)9-6-15/h5-6,8-9,11,13,17,26-27H,7,10,12,25H2,1-4H3.
What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one?
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one has a molecular weight of 427.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 142827945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).