4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one

C32H28O3S — CID 54714072

IUPAC4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1-c1ccccc1
InChIInChI=1S/C32H28O3S/c33-29-22-32(27-17-8-3-9-18-27,21-20-24-12-4-1-5-13-24)35-31(34)30(29)36-23-26-16-10-11-19-28(26)25-14-6-2-7-15-25/h1-19,33H,20-23H2
InChIKeyCRVYDBGJGHXDLE-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.83
Rot. Bonds8

About 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one

4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one (PubChem CID 54714072) has the molecular formula C32H28O3S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
PubChem CID54714072
Molecular FormulaC32H28O3S
Molecular Weight492.64 g/mol
Exact Mass492.18
IUPAC Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1-c1ccccc1
InChIInChI=1S/C32H28O3S/c33-29-22-32(27-17-8-3-9-18-27,21-20-24-12-4-1-5-13-24)35-31(34)30(29)36-23-26-16-10-11-19-28(26)25-14-6-2-7-15-25/h1-19,33H,20-23H2
InChIKeyCRVYDBGJGHXDLE-UHFFFAOYSA-N
XLogP7.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one (CID 54714072) is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one is O=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1-c1ccccc1.
What is the InChIKey of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one?
The InChIKey is CRVYDBGJGHXDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O3S/c33-29-22-32(27-17-8-3-9-18-27,21-20-24-12-4-1-5-13-24)35-31(34)30(29)36-23-26-16-10-11-19-28(26)25-14-6-2-7-15-25/h1-19,33H,20-23H2.
What are the key properties of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one?
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one has a molecular weight of 492.64 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 54714072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).