6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one

C22H30O4 — CID 15141438

IUPAC6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
SMILESO=C1OC2(OOC1C13CC4CC(CC(C4)C1)C3)C1CC3CC(C1)CC2C3
InChIInChI=1S/C22H30O4/c23-20-19(21-9-14-2-15(10-21)4-16(3-14)11-21)25-26-22(24-20)17-5-12-1-13(7-17)8-18(22)6-12/h12-19H,1-11H2
InChIKeyWBFSOUXOKIQZOD-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.23
Rot. Bonds1

About 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one

6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one (PubChem CID 15141438) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one.

Molecular Properties

Compound Name6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
PubChem CID15141438
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
SMILESO=C1OC2(OOC1C13CC4CC(CC(C4)C1)C3)C1CC3CC(C1)CC2C3
InChIInChI=1S/C22H30O4/c23-20-19(21-9-14-2-15(10-21)4-16(3-14)11-21)25-26-22(24-20)17-5-12-1-13(7-17)8-18(22)6-12/h12-19H,1-11H2
InChIKeyWBFSOUXOKIQZOD-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one
CID 15141452
CID 10403599
CID 10403599
(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
CID 134889492
6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 15934393
(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 45269383
4-(1-adamantyl)dioxetane-3,3-diol
CID 153484930
CID 20801726
CID 20801726
4-phenylspiro[1,3-oxathiine-2,2'-adamantane]-6-one
CID 10881522
6-oxatetracyclo[6.3.1.03,10.05,10]dodecan-7-one
CID 154506458
5-methyl-6-prop-1-en-2-ylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 75009615
CID 91225764
CID 91225764
3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione
CID 163411356

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one?
The IUPAC name of 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one (CID 15141438) is 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one.
What is the SMILES notation for 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one?
The canonical SMILES for 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one is O=C1OC2(OOC1C13CC4CC(CC(C4)C1)C3)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one?
The InChIKey is WBFSOUXOKIQZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c23-20-19(21-9-14-2-15(10-21)4-16(3-14)11-21)25-26-22(24-20)17-5-12-1-13(7-17)8-18(22)6-12/h12-19H,1-11H2.
What are the key properties of 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one?
6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one has a molecular weight of 358.48 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one is sourced from PubChem (CID 15141438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).