2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane

C9H16O3 — CID 71436399

IUPAC2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane
SMILESCC1(C)COC2(OC1)OC2(C)C
InChIInChI=1S/C9H16O3/c1-7(2)5-10-9(11-6-7)8(3,4)12-9/h5-6H2,1-4H3
InChIKeyWJGBZNRNCQKTOJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds

About 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane

2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane (PubChem CID 71436399) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane
PubChem CID71436399
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane
SMILESCC1(C)COC2(OC1)OC2(C)C
InChIInChI=1S/C9H16O3/c1-7(2)5-10-9(11-6-7)8(3,4)12-9/h5-6H2,1-4H3
InChIKeyWJGBZNRNCQKTOJ-UHFFFAOYSA-N
XLogP1.52
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane?
The IUPAC name of 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane (CID 71436399) is 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane.
What is the SMILES notation for 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane?
The canonical SMILES for 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane is CC1(C)COC2(OC1)OC2(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane?
The InChIKey is WJGBZNRNCQKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)5-10-9(11-6-7)8(3,4)12-9/h5-6H2,1-4H3.
What are the key properties of 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane?
2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane has a molecular weight of 172.22 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1,4,8-trioxaspiro[2.5]octane is sourced from PubChem (CID 71436399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).