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

C13H20O3 — CID 24988120

IUPAC5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESCC1(C)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H20O3/c1-12(2)14-13(16-15-12)10-4-8-3-9(6-10)7-11(13)5-8/h8-11H,3-7H2,1-2H3
InChIKeyDHSGZVKWEZXCOW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.85
Rot. Bonds

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

5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane] (PubChem CID 24988120) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane].

Molecular Properties

Compound Name5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]
PubChem CID24988120
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESCC1(C)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H20O3/c1-12(2)14-13(16-15-12)10-4-8-3-9(6-10)7-11(13)5-8/h8-11H,3-7H2,1-2H3
InChIKeyDHSGZVKWEZXCOW-UHFFFAOYSA-N
XLogP2.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.85
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-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The IUPAC name of 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane] (CID 24988120) is 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane].
What is the SMILES notation for 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The canonical SMILES for 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane] is CC1(C)OOC2(O1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The InChIKey is DHSGZVKWEZXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)14-13(16-15-12)10-4-8-3-9(6-10)7-11(13)5-8/h8-11H,3-7H2,1-2H3.
What are the key properties of 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane]?
5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane] has a molecular weight of 224.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylspiro[1,2,4-trioxolane-3,2'-adamantane] is sourced from PubChem (CID 24988120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).