5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

C8H14O3 — CID 550129

IUPAC5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1(C)COCC2OCC1O2
InChIInChI=1S/C8H14O3/c1-8(2)5-9-4-7-10-3-6(8)11-7/h6-7H,3-5H2,1-2H3
InChIKeyQAVIBLLTHITPBT-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.78
Rot. Bonds

About 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 550129) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID550129
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1(C)COCC2OCC1O2
InChIInChI=1S/C8H14O3/c1-8(2)5-9-4-7-10-3-6(8)11-7/h6-7H,3-5H2,1-2H3
InChIKeyQAVIBLLTHITPBT-UHFFFAOYSA-N
XLogP0.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (CID 550129) is 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is CC1(C)COCC2OCC1O2.
What is the InChIKey of 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is QAVIBLLTHITPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)5-9-4-7-10-3-6(8)11-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 158.20 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).