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

C30H39NO4S — CID 54713197

IUPAC5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,32-33H,5-9,14-15,18,31H2,1-4H3
InChIKeyTUKGLCWGRIJKQM-UHFFFAOYSA-N
MW509.71 g/mol
LogP7.34
Rot. Bonds6

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

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54713197) has the molecular formula C30H39NO4S and a molecular weight of 509.71 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54713197
Molecular FormulaC30H39NO4S
Molecular Weight509.71 g/mol
Exact Mass509.26
IUPAC Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,32-33H,5-9,14-15,18,31H2,1-4H3
InChIKeyTUKGLCWGRIJKQM-UHFFFAOYSA-N
XLogP7.34
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (CID 54713197) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is TUKGLCWGRIJKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,32-33H,5-9,14-15,18,31H2,1-4H3.
What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 509.71 g/mol, XLogP of 7.34, 6 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-2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54713197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).