5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one

C23H32O3 — CID 54691109

IUPAC5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one
SMILESCCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CCCC2)C(=O)O1
InChIInChI=1S/C23H32O3/c1-3-14-23(15-4-2)16-19(24)21(22(25)26-23)20(18-12-8-9-13-18)17-10-6-5-7-11-17/h5-7,10-11,18,20,24H,3-4,8-9,12-16H2,1-2H3
InChIKeyVVOXSYOQWABLLD-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.06
Rot. Bonds7

About 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one

5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one (PubChem CID 54691109) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one
PubChem CID54691109
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one
SMILESCCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CCCC2)C(=O)O1
InChIInChI=1S/C23H32O3/c1-3-14-23(15-4-2)16-19(24)21(22(25)26-23)20(18-12-8-9-13-18)17-10-6-5-7-11-17/h5-7,10-11,18,20,24H,3-4,8-9,12-16H2,1-2H3
InChIKeyVVOXSYOQWABLLD-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one?
The IUPAC name of 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one (CID 54691109) is 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one.
What is the SMILES notation for 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one?
The canonical SMILES for 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one is CCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CCCC2)C(=O)O1.
What is the InChIKey of 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one?
The InChIKey is VVOXSYOQWABLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-14-23(15-4-2)16-19(24)21(22(25)26-23)20(18-12-8-9-13-18)17-10-6-5-7-11-17/h5-7,10-11,18,20,24H,3-4,8-9,12-16H2,1-2H3.
What are the key properties of 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one?
5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one has a molecular weight of 356.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one is sourced from PubChem (CID 54691109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).