2,7-dioxabicyclo[3.2.1]octan-3-one

C6H8O3 — CID 91003451

IUPAC2,7-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2COC(C2)O1
InChIInChI=1S/C6H8O3/c7-5-1-4-2-6(9-5)8-3-4/h4,6H,1-3H2
InChIKeyBSRSVFSOMBDGET-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds

About 2,7-dioxabicyclo[3.2.1]octan-3-one

2,7-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 91003451) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,7-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name2,7-dioxabicyclo[3.2.1]octan-3-one
PubChem CID91003451
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,7-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2COC(C2)O1
InChIInChI=1S/C6H8O3/c7-5-1-4-2-6(9-5)8-3-4/h4,6H,1-3H2
InChIKeyBSRSVFSOMBDGET-UHFFFAOYSA-N
XLogP0.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 2,7-dioxabicyclo[3.2.1]octan-3-one (CID 91003451) is 2,7-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 2,7-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 2,7-dioxabicyclo[3.2.1]octan-3-one is O=C1CC2COC(C2)O1.
What is the InChIKey of 2,7-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is BSRSVFSOMBDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-1-4-2-6(9-5)8-3-4/h4,6H,1-3H2.
What are the key properties of 2,7-dioxabicyclo[3.2.1]octan-3-one?
2,7-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 128.13 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 91003451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).