4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one

C24H20O4S — CID 54718230

IUPAC4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C24H20O4S/c25-21-16-24(18-10-4-1-5-11-18,17-27-19-12-6-2-7-13-19)28-23(26)22(21)29-20-14-8-3-9-15-20/h1-15,25H,16-17H2
InChIKeyPRXVSLXFDBFFNQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.47
Rot. Bonds6

About 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one

4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one (PubChem CID 54718230) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
PubChem CID54718230
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Name4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C24H20O4S/c25-21-16-24(18-10-4-1-5-11-18,17-27-19-12-6-2-7-13-19)28-23(26)22(21)29-20-14-8-3-9-15-20/h1-15,25H,16-17H2
InChIKeyPRXVSLXFDBFFNQ-UHFFFAOYSA-N
XLogP5.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one (CID 54718230) is 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one is O=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1.
What is the InChIKey of 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one?
The InChIKey is PRXVSLXFDBFFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S/c25-21-16-24(18-10-4-1-5-11-18,17-27-19-12-6-2-7-13-19)28-23(26)22(21)29-20-14-8-3-9-15-20/h1-15,25H,16-17H2.
What are the key properties of 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one?
4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one has a molecular weight of 404.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one is sourced from PubChem (CID 54718230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).