5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]

C25H28O3 — CID 11234248

IUPAC5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESc1ccc(CC2(Cc3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C25H28O3/c1-3-7-18(8-4-1)16-24(17-19-9-5-2-6-10-19)26-25(28-27-24)22-12-20-11-21(14-22)15-23(25)13-20/h1-10,20-23H,11-17H2
InChIKeyQXYPUNJYVMXUEJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.30
Rot. Bonds4

About 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]

5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane] (PubChem CID 11234248) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane].

Molecular Properties

Compound Name5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]
PubChem CID11234248
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESc1ccc(CC2(Cc3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C25H28O3/c1-3-7-18(8-4-1)16-24(17-19-9-5-2-6-10-19)26-25(28-27-24)22-12-20-11-21(14-22)15-23(25)13-20/h1-10,20-23H,11-17H2
InChIKeyQXYPUNJYVMXUEJ-UHFFFAOYSA-N
XLogP5.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The IUPAC name of 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane] (CID 11234248) is 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane].
What is the SMILES notation for 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The canonical SMILES for 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane] is c1ccc(CC2(Cc3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The InChIKey is QXYPUNJYVMXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-3-7-18(8-4-1)16-24(17-19-9-5-2-6-10-19)26-25(28-27-24)22-12-20-11-21(14-22)15-23(25)13-20/h1-10,20-23H,11-17H2.
What are the key properties of 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]?
5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane] has a molecular weight of 376.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane] is sourced from PubChem (CID 11234248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).