3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane

C18H20O5 — CID 45270727

IUPAC3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
SMILESCOc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1
InChIInChI=1S/C18H20O5/c1-12(2)13-4-6-14(7-5-13)17-20-22-18(23-21-17)15-8-10-16(19-3)11-9-15/h4-12,17-18H,1-3H3
InChIKeyCFNJHNJBIUXYJY-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.43
Rot. Bonds4

About 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane

3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane (PubChem CID 45270727) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
PubChem CID45270727
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
SMILESCOc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1
InChIInChI=1S/C18H20O5/c1-12(2)13-4-6-14(7-5-13)17-20-22-18(23-21-17)15-8-10-16(19-3)11-9-15/h4-12,17-18H,1-3H3
InChIKeyCFNJHNJBIUXYJY-UHFFFAOYSA-N
XLogP4.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane?
The IUPAC name of 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane (CID 45270727) is 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane is COc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane?
The InChIKey is CFNJHNJBIUXYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(2)13-4-6-14(7-5-13)17-20-22-18(23-21-17)15-8-10-16(19-3)11-9-15/h4-12,17-18H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane?
3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane has a molecular weight of 316.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane is sourced from PubChem (CID 45270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).