6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C11H12O4 — CID 78091021

IUPAC6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=CC2(C)OC(C=C2C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3
InChIKeyMHKWQNZQEXOESE-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.77
Rot. Bonds2

About 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 78091021) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID78091021
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=CC2(C)OC(C=C2C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3
InChIKeyMHKWQNZQEXOESE-UHFFFAOYSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one with MolForge

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Related Compounds

3-Methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 122183889
Ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 102311065
7,9-Dimethoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 102074346
Ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 164685822
Methyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 102311066
methyl (1S,5S)-3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 132050556
(1S,5S)-6-(cyclopropanecarbonyl)-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 132050934
(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 138513800
2-(1-But-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15449040
(1S,5S)-6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 71507472

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 78091021) is 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is COC1=CC2(C)OC(C=C2C(C)=O)C1=O.
What is the InChIKey of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is MHKWQNZQEXOESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3.
What are the key properties of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 208.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 78091021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).