3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one

C22H26O3S — CID 54689046

IUPAC3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCC1)C1CCCC1
InChIInChI=1S/C22H26O3S/c23-18-14-19(15-8-2-1-3-9-15)25-22(24)20(18)21(16-10-4-5-11-16)26-17-12-6-7-13-17/h1-3,8-9,14,16-17,21,23H,4-7,10-13H2
InChIKeyZLYKUIUJEAYAOR-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.92
Rot. Bonds5

About 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one

3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54689046) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one
PubChem CID54689046
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCC1)C1CCCC1
InChIInChI=1S/C22H26O3S/c23-18-14-19(15-8-2-1-3-9-15)25-22(24)20(18)21(16-10-4-5-11-16)26-17-12-6-7-13-17/h1-3,8-9,14,16-17,21,23H,4-7,10-13H2
InChIKeyZLYKUIUJEAYAOR-UHFFFAOYSA-N
XLogP5.92
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one (CID 54689046) is 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCC1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is ZLYKUIUJEAYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c23-18-14-19(15-8-2-1-3-9-15)25-22(24)20(18)21(16-10-4-5-11-16)26-17-12-6-7-13-17/h1-3,8-9,14,16-17,21,23H,4-7,10-13H2.
What are the key properties of 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 370.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54689046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).