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

C23H24O3 — CID 11314051

IUPAC3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]
SMILESc1ccc(C2(c3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C23H24O3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-23(26-25-22)20-12-16-11-17(14-20)15-21(23)13-16/h1-10,16-17,20-21H,11-15H2
InChIKeyWVDOBJJCIAAPRT-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.02
Rot. Bonds2

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

3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane] (PubChem CID 11314051) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane].

Molecular Properties

Compound Name3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]
PubChem CID11314051
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Name3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]
SMILESc1ccc(C2(c3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C23H24O3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-23(26-25-22)20-12-16-11-17(14-20)15-21(23)13-16/h1-10,16-17,20-21H,11-15H2
InChIKeyWVDOBJJCIAAPRT-UHFFFAOYSA-N
XLogP5.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.02
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 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]?
The IUPAC name of 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane] (CID 11314051) is 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane].
What is the SMILES notation for 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]?
The canonical SMILES for 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane] is c1ccc(C2(c3ccccc3)OOC3(O2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]?
The InChIKey is WVDOBJJCIAAPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)24-23(26-25-22)20-12-16-11-17(14-20)15-21(23)13-16/h1-10,16-17,20-21H,11-15H2.
What are the key properties of 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]?
3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane] has a molecular weight of 348.44 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylspiro[1,2,4-trioxolane-5,2'-adamantane] is sourced from PubChem (CID 11314051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).