3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane

C13H22O6 — CID 85281037

IUPAC3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane
SMILESCC1(C)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1
InChIInChI=1S/C13H22O6/c1-10(2)14-11(3,17-16-10)12(4)15-13(19-18-12)8-6-5-7-9-13/h5-9H2,1-4H3
InChIKeyMOLBBBKCINAPDL-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.77
Rot. Bonds1

About 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane

3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane (PubChem CID 85281037) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane
PubChem CID85281037
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane
SMILESCC1(C)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1
InChIInChI=1S/C13H22O6/c1-10(2)14-11(3,17-16-10)12(4)15-13(19-18-12)8-6-5-7-9-13/h5-9H2,1-4H3
InChIKeyMOLBBBKCINAPDL-UHFFFAOYSA-N
XLogP2.77
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxaspiro[4.5]decane
CID 10925067
3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile
CID 85205615
29,29-dimethyl-13,14,27,28,30,31-hexaoxa-29-germadispiro[11.2.1115.512]hentriacontane
CID 101467838
8-methyl-10,11,12-trioxatricyclo[4.3.2.11,6]dodecane
CID 138502243
7,8,10,11-tetraoxatrispiro[5.2.2.512.39.36]tricosane
CID 24939149
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 10560108
3,3-dimethyl-2-methylidene-1,4-dioxaspiro[4.5]decane
CID 13205523
19-methyl-19-[2-(19-methyl-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosan-19-yl)ethyl]-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosane
CID 122391663
17-methyl-17-[2-(17-methyl-7,8,15,16,18,19-hexaoxa-17-siladispiro[5.2.59.56]nonadecan-17-yl)ethyl]-7,8,15,16,18,19-hexaoxa-17-siladispiro[5.2.59.56]nonadecane
CID 122391662
19-methyl-19-[2-(19-methyl-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosan-19-yl)ethynyl]-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosane
CID 122391666
17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane
CID 4866661
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane?
The IUPAC name of 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane (CID 85281037) is 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane?
The canonical SMILES for 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane is CC1(C)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1.
What is the InChIKey of 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane?
The InChIKey is MOLBBBKCINAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-10(2)14-11(3,17-16-10)12(4)15-13(19-18-12)8-6-5-7-9-13/h5-9H2,1-4H3.
What are the key properties of 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane?
3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane has a molecular weight of 274.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane is sourced from PubChem (CID 85281037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).