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

C37H41NO7S2 — CID 54688480

IUPAC[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C37H41NO7S2/c1-24-20-33(30(36(2,3)4)21-32(24)45-47(42,43)29-16-12-26(23-38)13-17-29)46-34-31(40)22-37(44-35(34)41,27-8-6-5-7-9-27)19-18-25-10-14-28(39)15-11-25/h10-17,20-21,27,39-40H,5-9,18-19,22H2,1-4H3
InChIKeyGTOVYKNLEKBHRM-UHFFFAOYSA-N
MW675.87 g/mol
LogP8.40
Rot. Bonds9

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

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (PubChem CID 54688480) has the molecular formula C37H41NO7S2 and a molecular weight of 675.87 g/mol. Its IUPAC name is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
PubChem CID54688480
Molecular FormulaC37H41NO7S2
Molecular Weight675.87 g/mol
Exact Mass675.23
IUPAC Name[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C37H41NO7S2/c1-24-20-33(30(36(2,3)4)21-32(24)45-47(42,43)29-16-12-26(23-38)13-17-29)46-34-31(40)22-37(44-35(34)41,27-8-6-5-7-9-27)19-18-25-10-14-28(39)15-11-25/h10-17,20-21,27,39-40H,5-9,18-19,22H2,1-4H3
InChIKeyGTOVYKNLEKBHRM-UHFFFAOYSA-N
XLogP8.40
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate (CID 54688480) is [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
The InChIKey is GTOVYKNLEKBHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO7S2/c1-24-20-33(30(36(2,3)4)21-32(24)45-47(42,43)29-16-12-26(23-38)13-17-29)46-34-31(40)22-37(44-35(34)41,27-8-6-5-7-9-27)19-18-25-10-14-28(39)15-11-25/h10-17,20-21,27,39-40H,5-9,18-19,22H2,1-4H3.
What are the key properties of [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate?
[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate has a molecular weight of 675.87 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 54688480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).