2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one

C26H30O4 — CID 54691101

IUPAC2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one
SMILESCCC(C1=C(O)CC(c2ccccc2)(C2CCCCC2)OC1=O)c1cccc(O)c1
InChIInChI=1S/C26H30O4/c1-2-22(18-10-9-15-21(27)16-18)24-23(28)17-26(30-25(24)29,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,9-12,15-16,20,22,27-28H,2,4,7-8,13-14,17H2,1H3
InChIKeyBREDIUUSLNVTMN-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.12
Rot. Bonds5

About 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one

2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one (PubChem CID 54691101) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one
PubChem CID54691101
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one
SMILESCCC(C1=C(O)CC(c2ccccc2)(C2CCCCC2)OC1=O)c1cccc(O)c1
InChIInChI=1S/C26H30O4/c1-2-22(18-10-9-15-21(27)16-18)24-23(28)17-26(30-25(24)29,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,9-12,15-16,20,22,27-28H,2,4,7-8,13-14,17H2,1H3
InChIKeyBREDIUUSLNVTMN-UHFFFAOYSA-N
XLogP6.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one?
The IUPAC name of 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one (CID 54691101) is 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one is CCC(C1=C(O)CC(c2ccccc2)(C2CCCCC2)OC1=O)c1cccc(O)c1.
What is the InChIKey of 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one?
The InChIKey is BREDIUUSLNVTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-2-22(18-10-9-15-21(27)16-18)24-23(28)17-26(30-25(24)29,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,9-12,15-16,20,22,27-28H,2,4,7-8,13-14,17H2,1H3.
What are the key properties of 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one?
2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one has a molecular weight of 406.52 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54691101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).