1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

C8H14O3 — CID 536912

IUPAC1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1OCCC2COC1(C)O2
InChIInChI=1S/C8H14O3/c1-6-8(2)10-5-7(11-8)3-4-9-6/h6-7H,3-5H2,1-2H3
InChIKeyHIUGEOJJBFGKGZ-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.93
Rot. Bonds

About 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 536912) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID536912
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1OCCC2COC1(C)O2
InChIInChI=1S/C8H14O3/c1-6-8(2)10-5-7(11-8)3-4-9-6/h6-7H,3-5H2,1-2H3
InChIKeyHIUGEOJJBFGKGZ-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (CID 536912) is 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is CC1OCCC2COC1(C)O2.
What is the InChIKey of 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is HIUGEOJJBFGKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-8(2)10-5-7(11-8)3-4-9-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 158.20 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).