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

C36H42O8S — CID 70253780

IUPACethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)cc1C
InChIInChI=1S/C36H42O8S/c1-6-42-32(40)22-43-30-20-28(35(3,4)5)31(19-23(30)2)45-33-29(39)21-36(44-34(33)41,17-15-24-7-11-26(37)12-8-24)18-16-25-9-13-27(38)14-10-25/h7-14,19-20,37-39H,6,15-18,21-22H2,1-5H3
InChIKeyQBLGZRQGQWLXHB-UHFFFAOYSA-N
MW634.79 g/mol
LogP7.46
Rot. Bonds12

About 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

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 (PubChem CID 70253780) has the molecular formula C36H42O8S and a molecular weight of 634.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
PubChem CID70253780
Molecular FormulaC36H42O8S
Molecular Weight634.79 g/mol
Exact Mass634.26
IUPAC Nameethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)cc1C
InChIInChI=1S/C36H42O8S/c1-6-42-32(40)22-43-30-20-28(35(3,4)5)31(19-23(30)2)45-33-29(39)21-36(44-34(33)41,17-15-24-7-11-26(37)12-8-24)18-16-25-9-13-27(38)14-10-25/h7-14,19-20,37-39H,6,15-18,21-22H2,1-5H3
InChIKeyQBLGZRQGQWLXHB-UHFFFAOYSA-N
XLogP7.46
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(O)cc3)(CCc3ccc(O)cc3)OC2=O)cc1C.
What is the InChIKey of 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?
The InChIKey is QBLGZRQGQWLXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8S/c1-6-42-32(40)22-43-30-20-28(35(3,4)5)31(19-23(30)2)45-33-29(39)21-36(44-34(33)41,17-15-24-7-11-26(37)12-8-24)18-16-25-9-13-27(38)14-10-25/h7-14,19-20,37-39H,6,15-18,21-22H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 634.79 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70253780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).