4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

C27H26O3S — CID 54689003

IUPAC4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCCc1ccccc1
InChIInChI=1S/C27H26O3S/c28-24-20-27(23-14-8-3-9-15-23,18-16-21-10-4-1-5-11-21)30-26(29)25(24)31-19-17-22-12-6-2-7-13-22/h1-15,28H,16-20H2
InChIKeyKQVILZVPJFVRMU-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.21
Rot. Bonds8

About 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (PubChem CID 54689003) has the molecular formula C27H26O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
PubChem CID54689003
Molecular FormulaC27H26O3S
Molecular Weight430.57 g/mol
Exact Mass430.16
IUPAC Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCCc1ccccc1
InChIInChI=1S/C27H26O3S/c28-24-20-27(23-14-8-3-9-15-23,18-16-21-10-4-1-5-11-21)30-26(29)25(24)31-19-17-22-12-6-2-7-13-22/h1-15,28H,16-20H2
InChIKeyKQVILZVPJFVRMU-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.21
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-phenylethylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (CID 54689003) is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is O=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1SCCc1ccccc1.
What is the InChIKey of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The InChIKey is KQVILZVPJFVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S/c28-24-20-27(23-14-8-3-9-15-23,18-16-21-10-4-1-5-11-21)30-26(29)25(24)31-19-17-22-12-6-2-7-13-22/h1-15,28H,16-20H2.
What are the key properties of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-(2-phenylethylsulfanyl)-3H-pyran-6-one has a molecular weight of 430.57 g/mol, XLogP of 6.21, 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-phenylethylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54689003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).