1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one

C8H12O3 — CID 14481979

IUPAC1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C8H12O3/c1-7-3-6(9)4-8(2,11-7)10-5-7/h3-5H2,1-2H3
InChIKeyRNOSOGRMCUOMMG-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one

1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 14481979) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID14481979
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C8H12O3/c1-7-3-6(9)4-8(2,11-7)10-5-7/h3-5H2,1-2H3
InChIKeyRNOSOGRMCUOMMG-UHFFFAOYSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 14481979) is 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CC12COC(C)(CC(=O)C1)O2.
What is the InChIKey of 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is RNOSOGRMCUOMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-7-3-6(9)4-8(2,11-7)10-5-7/h3-5H2,1-2H3.
What are the key properties of 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 14481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).