4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C29H30O3S — CID 54689018

IUPAC4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,30H,16-17,19H2,1-3H3
InChIKeyFNCQOYGJVCHTBZ-UHFFFAOYSA-N
MW458.62 g/mol
LogP7.46
Rot. Bonds7

About 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54689018) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54689018
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,30H,16-17,19H2,1-3H3
InChIKeyFNCQOYGJVCHTBZ-UHFFFAOYSA-N
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54689018) is 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is Cc1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is FNCQOYGJVCHTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,30H,16-17,19H2,1-3H3.
What are the key properties of 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 458.62 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54689018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).