5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C31H34O4S — CID 54687992

IUPAC5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCOc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)cc1C
InChIInChI=1S/C31H34O4S/c1-21-18-27(24(30(2,3)4)19-26(21)34-5)36-28-25(32)20-31(35-29(28)33,23-14-10-7-11-15-23)17-16-22-12-8-6-9-13-22/h6-15,18-19,32H,16-17,20H2,1-5H3
InChIKeyVKFLEAKGOCYXAW-UHFFFAOYSA-N
MW502.68 g/mol
LogP7.64
Rot. Bonds7

About 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54687992) has the molecular formula C31H34O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54687992
Molecular FormulaC31H34O4S
Molecular Weight502.68 g/mol
Exact Mass502.22
IUPAC Name5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCOc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)cc1C
InChIInChI=1S/C31H34O4S/c1-21-18-27(24(30(2,3)4)19-26(21)34-5)36-28-25(32)20-31(35-29(28)33,23-14-10-7-11-15-23)17-16-22-12-8-6-9-13-22/h6-15,18-19,32H,16-17,20H2,1-5H3
InChIKeyVKFLEAKGOCYXAW-UHFFFAOYSA-N
XLogP7.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54687992) is 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is COc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)cc1C.
What is the InChIKey of 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is VKFLEAKGOCYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4S/c1-21-18-27(24(30(2,3)4)19-26(21)34-5)36-28-25(32)20-31(35-29(28)33,23-14-10-7-11-15-23)17-16-22-12-8-6-9-13-22/h6-15,18-19,32H,16-17,20H2,1-5H3.
What are the key properties of 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 502.68 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-methoxy-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54687992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).