3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C7H8O3 — CID 18947426

IUPAC3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=CC2COC(O2)C1=O
InChIInChI=1S/C7H8O3/c1-4-2-5-3-9-7(10-5)6(4)8/h2,5,7H,3H2,1H3
InChIKeyMRRWWTVFXHVZMB-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

About 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 18947426) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID18947426
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=CC2COC(O2)C1=O
InChIInChI=1S/C7H8O3/c1-4-2-5-3-9-7(10-5)6(4)8/h2,5,7H,3H2,1H3
InChIKeyMRRWWTVFXHVZMB-UHFFFAOYSA-N
XLogP0.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one with MolForge

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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
1,6-Anhydro-3,4-dideoxy-glycero-hex-3-enopyranos-2-ulose
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
1,6-anhydro-3,4-dideoxy-4-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 10034698
Isolevoglucosenone
CID 3563503
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
(5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 134833728
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
CID 135037252

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 18947426) is 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is CC1=CC2COC(O2)C1=O.
What is the InChIKey of 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is MRRWWTVFXHVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-2-5-3-9-7(10-5)6(4)8/h2,5,7H,3H2,1H3.
What are the key properties of 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 18947426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).