6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C6H6O3 — CID 3563503

IUPAC6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2OCC1O2
InChIInChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2
InChIKeyLCOGJKFAVXDKBI-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.13
Rot. Bonds

About 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 3563503) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID3563503
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2OCC1O2
InChIInChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2
InChIKeyLCOGJKFAVXDKBI-UHFFFAOYSA-N
XLogP-0.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Levoglucosenone
CID 699486
6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
(1R,5S)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 145961431
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CID 566824
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
GlyTouCan:G99125NH
CID 148030
1,6-Anhydro-3,4-dideoxy-a-d-glycero-hex-3-enopyranose-2-ulose (1s,5r)-6,8-dioxobicyclo[3.2.1]oct-2-en-4-one
CID 699488
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183
6,8-Dioxabicyclo[3.2.1]oct-3-en-2-one, (1S,5S)-
CID 11378492
1,6-Anhydro-3,4-dideoxy-alpha-d-glycero-hex-3-enopyranos-2-ulose
CID 12898919
1,6-Anhydro-3-bromo-2,3-dideoxy-beta-d-glycero-hex-2-enopyranos-4-ulose
CID 129746403
(5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 134833728

Frequently Asked Questions

What is the IUPAC name of 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 3563503) is 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is O=C1C=CC2OCC1O2.
What is the InChIKey of 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is LCOGJKFAVXDKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2.
What are the key properties of 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 126.11 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 3563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).