2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane

C16H16O4 — CID 90892054

IUPAC2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane
SMILESOOc1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C16H16O4/c17-20-15-8-6-13(7-9-15)16-18-10-14(11-19-16)12-4-2-1-3-5-12/h1-9,14,16-17H,10-11H2
InChIKeyPQYFGHVJDSLVFS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.37
Rot. Bonds3

About 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane

2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane (PubChem CID 90892054) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane
PubChem CID90892054
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane
SMILESOOc1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C16H16O4/c17-20-15-8-6-13(7-9-15)16-18-10-14(11-19-16)12-4-2-1-3-5-12/h1-9,14,16-17H,10-11H2
InChIKeyPQYFGHVJDSLVFS-UHFFFAOYSA-N
XLogP3.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
[4-(5-phenyl-1,3-dioxan-2-yl)phenyl] methanesulfinate
CID 90785635
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
2-phenyl-5-prop-2-ynoxy-1,3-dioxane
CID 134275643

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane?
The IUPAC name of 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane (CID 90892054) is 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane.
What is the SMILES notation for 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane?
The canonical SMILES for 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane is OOc1ccc(C2OCC(c3ccccc3)CO2)cc1.
What is the InChIKey of 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane?
The InChIKey is PQYFGHVJDSLVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-20-15-8-6-13(7-9-15)16-18-10-14(11-19-16)12-4-2-1-3-5-12/h1-9,14,16-17H,10-11H2.
What are the key properties of 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane?
2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane has a molecular weight of 272.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroperoxyphenyl)-5-phenyl-1,3-dioxane is sourced from PubChem (CID 90892054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).